The choice of Gaussian basis sets for molecular electronic structure calculations
J. Chim. Phys., 78 (1981) 315-324
Published online: 2017-05-29
Articles citing this article
The Citing articles tool gives a list of articles citing the current article.
The citing articles come from EDP Sciences database, as well as other publishers participating in CrossRef Cited-by Linking Program. You can set up your personal account to receive an email alert each time this article is cited by a new article (see the menu on the right-hand side of the abstract page).
Cited article:
This article has been cited by the following article(s):
15888 272 (2026)
https://doi.org/10.1007/978-3-031-97596-7_18
Novel Insight for Acrylate Formation Using CO2/Ethylene Coupling
Farhan Ahmad Pasha, Dirk Beetstra, Miasser Al‐Ghamdi and Khalid AlBahilyEuropean Journal of Inorganic Chemistry (2025)
https://doi.org/10.1002/ejic.202500168
The ultraviolet and vacuum ultraviolet absorption spectrum of gamma-pyrone; the singlet states studied by configuration interaction and density functional calculations
Michael H. Palmer, Søren Vrønning Hoffmann, Nykola C. Jones, Marcello Coreno, Monica de Simone, Cesare Grazioli, R. Alan Aitken, Loëlia Perrault and Iain L. J. PattersonThe Journal of Chemical Physics 160 (5) (2024)
https://doi.org/10.1063/5.0186919
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches
M. Coşkun and M. ErtürkJournal of Mathematical Chemistry 61 (8) 1672 (2023)
https://doi.org/10.1007/s10910-023-01484-6
The ionic and ground states of gamma-pyrone. The photoionization spectrum studied by synchrotron radiation and interpreted by configuration interaction and density functional calculations
Michael H. Palmer, Marcello Coreno, Monica de Simone, Cesare Grazioli, Nykola C. Jones, Søren Vrønning Hoffmann, R. Alan Aitken and Dheirya K. SonechaThe Journal of Chemical Physics 158 (1) (2023)
https://doi.org/10.1063/5.0128764
(2022)
https://doi.org/10.21203/rs.3.rs-2060524/v1
The ground and ionized states of azulene: A combined study of the vibrational energy levels by photoionization, configuration interaction, and density functional calculations
Michael H. Palmer, Marcello Coreno, Monica de Simone, Cesare Grazioli, Nykola C. Jones, Søren Vrønning Hoffmann and R. Alan AitkenThe Journal of Chemical Physics 156 (6) (2022)
https://doi.org/10.1063/5.0073505
QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y
Stefan A. F. Nastase, C. Richard A. Catlow and Andrew J. LogsdailPhysical Chemistry Chemical Physics 23 (3) 2088 (2021)
https://doi.org/10.1039/D0CP05392A
QM/MM study of the reactivity of zeolite bound methoxy and carbene groups
Stefan A. F. Nastase, Andrew J. Logsdail and C. Richard A. CatlowPhysical Chemistry Chemical Physics 23 (32) 17634 (2021)
https://doi.org/10.1039/D1CP02535J
The vacuum ultraviolet absorption spectrum of norbornadiene: Vibrational analysis of the singlet and triplet valence states of norbornadiene by configuration interaction and density functional calculations
Michael H. Palmer, Søren Vrønning Hoffmann, Nykola C. Jones, et al.The Journal of Chemical Physics 155 (3) (2021)
https://doi.org/10.1063/5.0053962
High-level studies of the ionic states of norbornadiene and quadricyclane, including analysis of new experimental photoelectron spectra by configuration interaction and coupled cluster calculations
Michael H. Palmer, Marcello Coreno, Monica de Simone, et al.The Journal of Chemical Physics 153 (20) (2020)
https://doi.org/10.1063/5.0031387
Methanol loading dependent methoxylation in zeolite H-ZSM-5
Santhosh K. Matam, Stefan A. F. Nastase, Andrew J. Logsdail and C. Richard. A CatlowChemical Science 11 (26) 6805 (2020)
https://doi.org/10.1039/D0SC01924K
Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5
S. A. F. Nastase, A. J. O’Malley, C. R. A. Catlow and A. J. LogsdailPhysical Chemistry Chemical Physics 21 (5) 2639 (2019)
https://doi.org/10.1039/C8CP06736H
Ab initio study of polar and non-polar aprotic solvents effects on some 3-hydroxychromones and 3-hydroxyquinolones derivatives
Gérard A. Ndongo, Marthe O. Boyomo and Pierre A. OwonoJournal of Molecular Modeling 24 (4) (2018)
https://doi.org/10.1007/s00894-018-3628-5
Structure–Activity Relationship To Screen Ni–Bisphosphine Complexes for the Oxidative Coupling of CO2 and Ethylene
Miasser Al-Ghamdi, Sai Vikrama Chaitanya Vummaleti, Laura Falivene, et al.Organometallics 36 (6) 1107 (2017)
https://doi.org/10.1021/acs.organomet.6b00905
Temperature-dependent phenology of Plutella xylostella (Lepidoptera: Plutellidae): Simulation and visualization of current and future distributions along the Eastern Afromontane
Benignus V. Ngowi, Henri E. Z. Tonnang, Evans M. Mwangi, et al.PLOS ONE 12 (3) e0173590 (2017)
https://doi.org/10.1371/journal.pone.0173590
The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
Nitai Sylvetsky, Manoj K. Kesharwani and Jan M. L. MartinThe Journal of Chemical Physics 147 (13) (2017)
https://doi.org/10.1063/1.4998332
Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts
Alexander J. O'Malley, A. J. Logsdail, A. A. Sokol and C. R. A. CatlowFaraday Discussions 188 235 (2016)
https://doi.org/10.1039/C6FD00010J
Microstructural properties and local atomic structures of cobalt oxide nanoparticles synthesised by mechanical ball-milling process
Funda Aksoy Akgul, Guvenc Akgul and Mustafa KurbanPhilosophical Magazine 96 (30) 3211 (2016)
https://doi.org/10.1080/14786435.2016.1232493
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework
Daniel Berger, Andrew J. Logsdail, Harald Oberhofer, et al.The Journal of Chemical Physics 141 (2) (2014)
https://doi.org/10.1063/1.4885816
The electronic states of pyridine-N-oxide studied by VUV photoabsorption and ab initio configuration interaction computations
Michael H. Palmer, Søren Vrønning Hoffmann, Nykola C. Jones, Elliott R. Smith and Dennis L. LichtenbergerThe Journal of Chemical Physics 138 (21) (2013)
https://doi.org/10.1063/1.4807841
The electronic states of 1,2,4-triazoles: A study of 1H- and 1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations
Michael H. Palmer, Philip J. Camp, Søren Vrønning Hoffmann, et al.The Journal of Chemical Physics 136 (9) (2012)
https://doi.org/10.1063/1.3692164
45 (2011)
https://doi.org/10.1002/9780470930779.ch2
Basis set requirements for interactions in ionic systems: LiCl
Benjamin Mintz, Angela K. Wilson and Paul S. BagusChemical Physics Letters 468 (4-6) 286 (2009)
https://doi.org/10.1016/j.cplett.2008.12.010
The electronic states of 1,2,5-oxadiazole studied by VUV absorption spectroscopy and CI, CCSD(T) and DFT methods
Michael H. PalmerChemical Physics 360 (1-3) 150 (2009)
https://doi.org/10.1016/j.chemphys.2009.04.021
Extended Hubbard model with renormalized Wannier wave functions in the correlated state: beyond the parametrized models
J. Kurzyk, W. Wójcik and J. SpałekThe European Physical Journal B 66 (3) 385 (2008)
https://doi.org/10.1140/epjb/e2008-00433-1
The electronic states of 1,2,5-thiadiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods
Michael H. PalmerChemical Physics 348 (1-3) 130 (2008)
https://doi.org/10.1016/j.chemphys.2008.02.004
The electronic states of thiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods
Michael H. PalmerChemical Physics 344 (1-2) 21 (2008)
https://doi.org/10.1016/j.chemphys.2007.11.015
The electronic states of oxazole studied by VUV absorption and electron energy-loss (EEL) spectroscopies, and ab initio configuration interaction methods
Michael H. Palmer, Georg Ganzenmüller and Isobel C. WalkerChemical Physics 334 (1-3) 154 (2007)
https://doi.org/10.1016/j.chemphys.2007.02.021
Basis Set Exchange: A Community Database for Computational Sciences
Karen L. Schuchardt, Brett T. Didier, Todd Elsethagen, et al.Journal of Chemical Information and Modeling 47 (3) 1045 (2007)
https://doi.org/10.1021/ci600510j
The nuclear quadrupole coupling of the halogen pseudohalides: A comparison of ab initio and DFT studies with spectroscopic data
Michael H. Palmer and Alistair D. NelsonJournal of Molecular Structure 828 (1-3) 91 (2007)
https://doi.org/10.1016/j.molstruc.2006.05.042
Determining the Structure of Silica-Supported Monomeric Vanadium Oxide Catalysts Based on Synthesis Method and Spectral Data from Theoretical Calculations
Joost N. J. van Lingen, Onno L. J. Gijzeman, Remco W. A. Havenith and Joop H. van LentheThe Journal of Physical Chemistry C 111 (19) 7071 (2007)
https://doi.org/10.1021/jp065447u
The electronic states of isothiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods
Michael H. Palmer and Agnieszka J. GordonChemical Physics 342 (1-3) 151 (2007)
https://doi.org/10.1016/j.chemphys.2007.09.044
The electronic states of but-2-yne studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio configuration interaction methods
Michael H. Palmer and Isobel C. WalkerChemical Physics 340 (1-3) 158 (2007)
https://doi.org/10.1016/j.chemphys.2007.08.020
The molecular and electronic structures of the halogen pseudohalides, a comparison of ab initio and DFT calculated structural and vibrational results with spectroscopic data
Michael H. Palmer and Alistair D. NelsonJournal of Molecular Structure 782 (2-3) 94 (2006)
https://doi.org/10.1016/j.molstruc.2005.07.022
The molecular properties of the halogen pseudohalides studied by both ab initio and DFT methods
Michael H. Palmer and Alistair D. NelsonJournal of Molecular Structure 825 (1-3) 93 (2006)
https://doi.org/10.1016/j.molstruc.2006.03.104
Assignment of the electronic spectrum of allene by a theoretical configuration interaction approach
Michael H. PalmerChemical Physics 326 (2-3) 631 (2006)
https://doi.org/10.1016/j.chemphys.2006.03.031
HF and MP2 calculations on CN−, N2, AlF, SiO, PN, SC, ClB, and P2 using correlated molecular wave functions
E. P. Muniz and F. E. JorgeInternational Journal of Quantum Chemistry 106 (4) 943 (2006)
https://doi.org/10.1002/qua.20791
Computational linear dependence in molecular electronic structure calculations using universal basis sets
D. Moncrieff and S. WilsonInternational Journal of Quantum Chemistry 101 (4) 363 (2005)
https://doi.org/10.1002/qua.20275
Photodissociation of the water dimer: Three-dimensional quantum dynamics studies on diabatic potential-energy surfaces
Loredana Valenzano, Marc C. van Hemert and Geert-Jan KroesThe Journal of Chemical Physics 123 (3) (2005)
https://doi.org/10.1063/1.1961614
Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms
A. Canal Neto, E.P. Muniz, R. Centoducatte and F.E. JorgeJournal of Molecular Structure: THEOCHEM 718 (1-3) 219 (2005)
https://doi.org/10.1016/j.theochem.2004.11.037
Complete valence double photoionization of SF6
R. Feifel, J. H. D. Eland, L. Storchi and F. TarantelliThe Journal of Chemical Physics 122 (14) (2005)
https://doi.org/10.1063/1.1872837
An ab initio study of the structure, tautomerism and molecular properties of the C- and N-amino-1,2,4-triazoles
Michael H. Palmer and Dines ChristenJournal of Molecular Structure 705 (1-3) 177 (2004)
https://doi.org/10.1016/j.molstruc.2004.07.001
Double ionization of fluorinated benzenes: Hole localization and delocalization effects
Cristian Villani and Francesco TarantelliThe Journal of Chemical Physics 120 (4) 1775 (2004)
https://doi.org/10.1063/1.1634562
Alkali and alkaline earth metal compounds: core—valence basis sets and importance of subvalence correlation
MARK A. IRON, MIKHAL OREN and JAN M. L. MARTINMolecular Physics 101 (9) 1345 (2003)
https://doi.org/10.1080/0026897031000094498
Strong charge-transfer effects in the Mg2p−1core-level spectrum ofMgB2
N. V. Dobrodey, A. I. Streltsov, L. S. Cederbaum, C. Villani and F. TarantelliPhysical Review B 66 (16) (2002)
https://doi.org/10.1103/PhysRevB.66.165103
The 1,2,4-triazine 14N quadrupole coupling constants, as derived from a joint study by microwave spectroscopy and ab initio calculations at the equilibrium geometry
Michael H Palmer and Dines ChristenJournal of Molecular Structure 612 (2-3) 401 (2002)
https://doi.org/10.1016/S0022-2860(02)00149-7
Accurate core electron binding energy calculations using small 6-31G and TZV core hole optimized basis sets
Stéphane Carniato and Philippe MilliéThe Journal of Chemical Physics 116 (9) 3521 (2002)
https://doi.org/10.1063/1.1446025
An `ab initio' investigation of the electronic structure of ion-pair enolates NH2COCH2CuPH3, PH2COCH2CuPH3, C6H5COCH2CuPH3, C6H5SOCH2CuPH3: the influence of the heteroatom. Part III
Marzio Rosi, Antonio Sgamellotti and Carlo FlorianiJournal of Molecular Structure: THEOCHEM 459 (1-3) 57 (1999)
https://doi.org/10.1016/S0166-1280(98)00257-7
An ab initio investigation of the electronic structure of ion–pair enolates NH2COCH2TiF3, PH2COCH2TiF3, C6H5COCH2TiF3, C6H5SOCH2TiF3: the influence of the heteroatom. Part II
Marzio Rosi, Antonio Sgamellotti and Carlo FlorianiJournal of Molecular Structure: THEOCHEM 459 (1-3) 47 (1999)
https://doi.org/10.1016/S0166-1280(98)00256-5
Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules
S. WilsonInternational Journal of Quantum Chemistry 74 (5) 547 (1999)
https://doi.org/10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.0.CO;2-6
On the accuracy of the algebraic approximation in molecular electronic structure calculations: VIII. Matrix Hartree-Fock and many-body perturbation theory applied to a negative molecular ion
D Moncrieff and S WilsonJournal of Physics B: Atomic, Molecular and Optical Physics 32 (9) 2195 (1999)
https://doi.org/10.1088/0953-4075/32/9/310
The electronic states of thiophene studied by optical (VUV) absorption, near-threshold electron energy-loss (EEL) spectroscopy and ab initio multi-reference configuration interaction calculations
Michael H. Palmer, Isobel C. Walker and Martyn F. GuestChemical Physics 241 (3) 275 (1999)
https://doi.org/10.1016/S0301-0104(98)00425-X
Rate Coefficients for the Reactions of OH and OD with HCl and DCl between 200 and 400 K
Frédérique Battin-Leclerc, In Koo Kim, Ranajit K. Talukdar, et al.The Journal of Physical Chemistry A 103 (17) 3237 (1999)
https://doi.org/10.1021/jp990177j
Systematic generation of relativistic gaussian basis sets
Ján Micanko, Stanislav Biskupič, Martina Bittererová and Vladimír KvasničkaCzechoslovak Journal of Physics 49 (8) 1137 (1999)
https://doi.org/10.1023/A:1021170014360
Advances in Quantum Chemistry
A.S. Shalabi and S. WilsonAdvances in Quantum Chemistry 31 283 (1998)
https://doi.org/10.1016/S0065-3276(08)60193-8
The electronic states of pyrrole studied by optical (VUV) absorption, near-threshold electron energy-loss (EEL) spectroscopy and ab initio multi-reference configuration interaction calculations
Michael H. Palmer, Isobel C. Walker and Martyn F. GuestChemical Physics 238 (2) 179 (1998)
https://doi.org/10.1016/S0301-0104(98)00285-7
(1998)
https://doi.org/10.1002/0470845015.cu0045
Advances in Quantum Chemistry
G.J.A. Keith, P.J. Grout and S. WilsonAdvances in Quantum Chemistry 32 285 (1998)
https://doi.org/10.1016/S0065-3276(08)60418-9
The electronic states and molecular properties of 1,2,3-triazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies
Michael H Palmer, Hamish McNab, Isobel C Walker, et al.Chemical Physics 228 (1-3) 39 (1998)
https://doi.org/10.1016/S0301-0104(97)00325-X
(1998)
https://doi.org/10.1002/0470845015.csa031
An “ab initio” investigation of the electronic structure of ion-pair enolates NH2COCH2Li, PH2COCH2Li, C6H5COCH2Li, C6H5SOCH2Li: the influence of the heteroatom
Marzio Rosi, Antonio Sgamellotti and Carlo FlorianiJournal of Molecular Structure: THEOCHEM 431 (1-2) 33 (1998)
https://doi.org/10.1016/S0166-1280(97)00415-6
A universal basis set for high-precision molecular electronic structure studies: correlation effects in the ground states of , CO, BF and
D Moncrieff and S WilsonJournal of Physics B: Atomic, Molecular and Optical Physics 31 (17) 3819 (1998)
https://doi.org/10.1088/0953-4075/31/17/009
The molecular and electronic states of 1,2,4,5-tetrazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies
Michael H. Palmer, Hamish McNab, David Reed, et al.Chemical Physics 214 (2-3) 191 (1997)
https://doi.org/10.1016/S0301-0104(96)00330-8
The equilibrium molecular structures of cross-conjugated alkenes with particular reference to [3]- and [4]-dendralene from ab initio studies of various conformers
Michael H Palmer, John A Blair-Fish and Paul SherwoodJournal of Molecular Structure 412 (1-2) 1 (1997)
https://doi.org/10.1016/S0022-2860(97)00062-8
Hydrogen-type orbitals in terms of Gaussian functions
Herbert F. M. Dacosta, Milan Trsic and Alfredo M. SimasInternational Journal of Quantum Chemistry 65 (2) 143 (1997)
https://doi.org/10.1002/(SICI)1097-461X(1997)65:2<143::AID-QUA5>3.0.CO;2-W
Deviations from idealised geometries part 4: approximately tetrahedral molecules of form MX2Y2 studied by SCF and MP2 localised orbital calculations
Michael H. PalmerJournal of Molecular Structure 405 (2-3) 193 (1997)
https://doi.org/10.1016/S0022-2860(96)09595-6
Deviations from idealised geometries part 3: approximately tetrahedral molecules of form MX2Y2 studied by SCF and MP2 calculations
Michael H. PalmerJournal of Molecular Structure 405 (2-3) 179 (1997)
https://doi.org/10.1016/S0022-2860(96)09594-4
Ab initio simulation of molecular Auger spectra: Nuclear dynamics effects in the spectra of carbonyl sulfide
D. Minelli, F. Tarantelli, A. Sgamellotti and L. S. CederbaumThe Journal of Chemical Physics 107 (16) 6070 (1997)
https://doi.org/10.1063/1.474275
Ab initio direct dynamics study of OH+HCl→Cl+H2O
Rozeanne Steckler, Glenn M. Thurman, John D. Watts and Rodney J. BartlettThe Journal of Chemical Physics 106 (10) 3926 (1997)
https://doi.org/10.1063/1.473981
Adiabatic and nonadiabatic effects of nuclear dynamics in spectra of decaying states: Auger spectrum of HF
E. Pahl, H.-D. Meyer, L. S. Cederbaum, D. Minelli and F. TarantelliThe Journal of Chemical Physics 105 (20) 9175 (1996)
https://doi.org/10.1063/1.472751
Strategies and Applications in Quantum Chemistry
M. Nait Achour, A. Boucekkine and R. LissillourTopics in Molecular Organization and Engineering, Strategies and Applications in Quantum Chemistry 14 313 (1996)
https://doi.org/10.1007/0-306-46930-8_22
Response Function Basis Sets: Application to Density Functional Calculations
Gerald Lippert, Jürg Hutter, Pietro Ballone and Michele ParrinelloThe Journal of Physical Chemistry 100 (15) 6231 (1996)
https://doi.org/10.1021/jp9527766
On the calculation of shake-off satellite contributions to molecular Auger spectra
G. Handke, F. Tarantelli and L.S. CederbaumChemical Physics Letters 251 (1-2) 26 (1996)
https://doi.org/10.1016/0009-2614(96)00073-5
An ab initio study of the O(1D)+HCl reaction
Maria Luz Hernandez, Carmen Redondo, Antonio Laganà, Guillermo Ochoa de Aspuru, Marzio Rosi and Antonio SgamellottiThe Journal of Chemical Physics 105 (7) 2710 (1996)
https://doi.org/10.1063/1.472159
Basis set influence on the ab initio description of the dihydrogen complex [Os(PH3)2Cl(CO)H(H2)]1
Guada Barea, Gregori Ujaque, Feliu Maseras and Agustí LledósJournal of Molecular Structure: THEOCHEM 371 59 (1996)
https://doi.org/10.1016/S0166-1280(96)04739-2
Contracted Gaussian-type basis functions revisited
Hiroshi Tatewaki and Toshikatsu KogaThe Journal of Chemical Physics 104 (21) 8493 (1996)
https://doi.org/10.1063/1.471599
Core hole screening in chemisorption systems: Role of metal-adsorbate π→π* charge transfer
N. V. Dobrodey, L. S. Cederbaum and F. TarantelliPhysical Review B 54 (15) 10405 (1996)
https://doi.org/10.1103/PhysRevB.54.10405
Theoretical investigations of molecular triple ionization spectra
G. Handke, F. Tarantelli, A. Sgamellotti and L. S. CederbaumThe Journal of Chemical Physics 104 (23) 9531 (1996)
https://doi.org/10.1063/1.471696
Ab initio calculations of the properties of simple alkali and alkaline earth organometallics
Stephen C. Tyerman, Gary K. Corlett, Andrew M. Ellis and Tom A. ClaxtonJournal of Molecular Structure: THEOCHEM 364 (2-3) 107 (1996)
https://doi.org/10.1016/0166-1280(96)04489-2
The electronic states of the azines. VII. 1,2,4-triazine, studied by photon absorption, near-threshold electron energy loss spectroscopy and ab initio multi-reference configuration interaction calculations
Michael H. Palmer, Isobel C. Walker, Martyn F. Guest and Michele R.F. SiggelChemical Physics 201 (2-3) 381 (1995)
https://doi.org/10.1016/0301-0104(95)00308-8
Advances in the theoretical simulation of Auger spectra of polyatomic molecules: an example
D. Minelli, F. Tarantelli, A. Sgamellotti and L.S. CederbaumJournal of Electron Spectroscopy and Related Phenomena 74 (1) 1 (1995)
https://doi.org/10.1016/0368-2048(95)02355-0
Completeness profiles of one-electron basis sets
Delano P. ChongCanadian Journal of Chemistry 73 (1) 79 (1995)
https://doi.org/10.1139/v95-011
Is the stereomutation of methane possible?
Melanie J. M. Pepper, Isaiah Shavitt, Paul Von Ragué Schleyer, Mikhail N. Glukhovtsev, Rudolf Janoschek and Martin QuackJournal of Computational Chemistry 16 (2) 207 (1995)
https://doi.org/10.1002/jcc.540160208
Excited states of the PF+and NCl+ions: a theoretical treatment
Gap-Sue Kim and David M. HirstMolecular Physics 85 (3) 463 (1995)
https://doi.org/10.1080/00268979500101251
An ab initio nuclear magnetic resonance spectrum of vinyllithium
Kenneth Ruud, Trygve Helgaker, Poul Jørgensen and Keld L. BakChemical Physics Letters 226 (1-2) 1 (1994)
https://doi.org/10.1016/0009-2614(94)00705-5
Contracted gaussian basis sets for sodium through to argon
Toshikatsu Koga, Maki Saito, Ruth E. Hoffmeyer and Ajit J. ThakkarJournal of Molecular Structure: THEOCHEM 306 (2-3) 249 (1994)
https://doi.org/10.1016/0166-1280(94)80045-6
Construction principle for stable multiply-negative charged molecular systems. Part I. Doubly-negative charged systems
M. K. Scheller and L. S. CederbaumThe Journal of Chemical Physics 100 (12) 8934 (1994)
https://doi.org/10.1063/1.466698
Ground state dynamics of NO3: Multimode vibronic borrowing including thermal effects
M. Mayer, L. S. Cederbaum and H. KöppelThe Journal of Chemical Physics 100 (2) 899 (1994)
https://doi.org/10.1063/1.466572
Ab initio molecular orbital calculations on the transition state for the addition of a methyl radical to vinyl monomers
Thomas P. Davis and Stephen C. RogersMacromolecular Theory and Simulations 3 (5) 905 (1994)
https://doi.org/10.1002/mats.1994.040030507
Construction principle for stable multiply-negative charged molecular systems. Part II. Triply-negative charged systems
M. K. Scheller and L. S. CederbaumThe Journal of Chemical Physics 100 (12) 8943 (1994)
https://doi.org/10.1063/1.466699
Theoretical simulation of molecular Auger spectra: The carbon and oxygen KLL Auger spectra of formaldehyde
D. Minelli, F. Tarantelli, A. Sgamellotti and L. S. CederbaumThe Journal of Chemical Physics 99 (9) 6688 (1993)
https://doi.org/10.1063/1.465859
The heat of formation of NCO
Allan L. L. East and Wesley D. AllenThe Journal of Chemical Physics 99 (6) 4638 (1993)
https://doi.org/10.1063/1.466062
The History and Evolution of Gaussian Basis Sets
Isaiah ShavittIsrael Journal of Chemistry 33 (4) 357 (1993)
https://doi.org/10.1002/ijch.199300044
A study of the products of the gas-phase reactions M+N2O and M+O3, where M=Na or K, with ultraviolet photoelectron spectroscopy
Timothy G. Wright, Andrew M. Ellis and John M. DykeThe Journal of Chemical Physics 98 (4) 2891 (1993)
https://doi.org/10.1063/1.464117
Medium-size Gaussian basis sets for hydrogen through argon
Toshikatsu Koga and Ajit J. ThakkarTheoretica Chimica Acta 85 (5) 391 (1993)
https://doi.org/10.1007/BF01113432
Molecular aluminium trihydride, AlH3: generation in a solid noble gas matrix and characterisation by its infrared spectrum and Ab initio calculations
Fabian A. Kurth, Robert A. Eberlein, Hansgeorg Schnöckel, Anthony J. Downs and Colin R. PulhamJ. Chem. Soc., Chem. Commun. (16) 1302 (1993)
https://doi.org/10.1039/C39930001302
Stability of MX2−3 ions in the gas phase and when do ionic molecules have large ionization potentials
M. K. Scheller and L. S. CederbaumThe Journal of Chemical Physics 99 (1) 441 (1993)
https://doi.org/10.1063/1.465768
Nuclear dynamics of several decaying overlapping electronic states: A time‐dependent formulation
L. S. Cederbaum and F. TarantelliThe Journal of Chemical Physics 99 (8) 5871 (1993)
https://doi.org/10.1063/1.465940
Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon
Ajit J. Thakkar, Toshikatsu Koga, Maki Saito and Ruth E. HoffmeyerInternational Journal of Quantum Chemistry 48 (S27) 343 (1993)
https://doi.org/10.1002/qua.560480835