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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 32, 1976 - Issue 4
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Original Articles

Ab initio study of the ground and excited states of hydrogen sulphide using SCF and CI calculations

M.F. Guest Atlas Computing Division, Rutherford Laboratory, Chilton, Didcot, Oxon, OX11 0QX
&
W.R. Rodwell Atlas Computing Division, Rutherford Laboratory, Chilton, Didcot, Oxon, OX11 0QX
Pages 1075-1089 | Received 20 Apr 1976, Published online: 23 Aug 2006

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I.C. Walker, D.M.P. Holland, D.A. Shaw, I.J. McEwen & M.F. Guest. (2009) The valence shell electronic states of trimethylene oxide studied by photoabsorption and ab initio multireference configuration interaction calculations. Molecular Physics 107:14, pages 1473-1483.
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PabloJ. Bruna, Gerhard Hirsch, Miljenko Perić, SigridD. Peyerimhoff & RobertJ. Buenker. (1980) A theoretical study of the lowest 2 B 1, 2 A 1 and 2 B 2 electronic states in H2S+ and a comparison with corresponding states in related systems. Molecular Physics 40:3, pages 521-537.
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Articles from other publishers (34)

D M P Holland, D A Shaw, I C Walker, I J McEwen & M F Guest. (2009) The valence shell electronic states of trimethylene sulphide studied by photoabsorption and ab initio multireference configuration interaction calculations . Journal of Physics B: Atomic, Molecular and Optical Physics 42:3, pages 035102.
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I C Walker, D M P Holland, D A Shaw, I J McEwen & M F Guest. (2008) The electronic states of ethylene oxide studied by photoabsorption and ab initio multireference configuration interaction calculations . Journal of Physics B: Atomic, Molecular and Optical Physics 41:11, pages 115101.
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D.M.P. Holland, D.A. Shaw, I.C. Walker, I.J. McEwen & M.F. Guest. (2008) The valence shell electronic states of ethylene sulphide studied by photoabsorption and ab initio multireference configuration interaction calculations. Chemical Physics 344:3, pages 227-236.
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I C Walker, D M P Holland, D A Shaw, I J McEwen & M F Guest. (2007) The electronic states of cyclopropane studied by VUV absorption and ab initio multireference configuration interaction calculations . Journal of Physics B: Atomic, Molecular and Optical Physics 40:10, pages 1875-1888.
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M. Gupta & K. L. Baluja. (2006) Application of R-matrix method to electron-H2S collisions in the low energy range. The European Physical Journal D 41:3, pages 475-483.
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D M P Holland, D A Shaw, I C Walker, I J McEwen, E Aprà & M F Guest. (2005) A study of the valence shell photoelectron and photoabsorption spectra of CF 3 SF 5 . Journal of Physics B: Atomic, Molecular and Optical Physics 38:12, pages 2047-2067.
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Alexander S. Zyubin, Alexander M. Mebel, Sheng Der Chao & Rex T. Skodje. (2001) Reaction dynamics of S(1D)+H2/D2 on a new ab initio potential surface . The Journal of Chemical Physics 114:1, pages 320-330.
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C.Y.Robert Wu & F.Z. Chen. (1998) Temperature-dependent photoabsorption cross sections of H2S in the 1600–2600Å region. Journal of Quantitative Spectroscopy and Radiative Transfer 60:1, pages 17-23.
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Jonathan E. Stevens, Rajat K. Chaudhuri & Karl F. Freed. (1996) Global three-dimensional potential energy surfaces of H2S from the ab   initio effective valence shell Hamiltonian method . The Journal of Chemical Physics 105:19, pages 8754-8768.
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Kathleen O'Brien Lantz & Veronica Vaida. (1993) Direct absorption spectroscopy of the first excited electronic band of jet-cooled H2S. Chemical Physics Letters 215:4, pages 329-335.
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Ioannis D. Petsalakis & Giannoula Theodorakopoulos. (1992) Theoretical calculations on the Rydberg states of H2S. Chemical Physics Letters 200:4, pages 387-393.
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B. Heumann, R. Düren & R. Schinke. (1991) Ab initio calculation of the two lowest excited states of H2S relevant for the photodissociation in the first continuum. Chemical Physics Letters 180:6, pages 583-588.
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Giannoula Theodorakopoulos & Ioannis D. Petsalakis. (1991) Asymmetric dissociation and bending potentials of H2S in the ground and excited electronic states. Chemical Physics Letters 178:5-6, pages 475-482.
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Richard N. Dixon, C. Clay Marston & Gabriel G. Balint-Kurti. (1990) Photodissociation dynamics and emission spectroscopy of H2S in its first absorption band: A time dependent quantum mechanical study. The Journal of Chemical Physics 93:9, pages 6520-6534.
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Richard J. Brudzynski, Roseanne J. Sension & Bruce Hudson. (1990) Resonance raman study of the first absorption band of H2S. Chemical Physics Letters 165:6, pages 487-493.
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V Galasso. (1989) An ab initio study of multiphoton bound-bound electronic transitions of H 2 S . Journal of Physics B: Atomic, Molecular and Optical Physics 22:14, pages 2241-2254.
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M. D. Person, K. Q. Lao, B. J. Eckholm & L. J. Butler. (1989) Molecular dissociation dynamics of H2S at 193.3 nm studied via emission spectroscopy. The Journal of Chemical Physics 91:2, pages 812-820.
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G.H.F. Diercksen & P.W. Langhoff. (1987) Theoretical studies of photoexcitation and ionization in hydrogen sulfide. Chemical Physics 112:2, pages 227-244.
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M.N.R. Ashfold, J.M. Bayley, R.N. Dixon & J.D. Prince. (1985) Molecular predissociation dynamics revealed through multiphoton ionisation spectroscopy. III. New 1A2 and 1B1 rydberg states in H2S D2S. Chemical Physics 98:2, pages 289-313.
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Arvi Rauk & Scott Collins. (1984) The ground and excited states of hydrogen sulfide, methanethiol, and hydrogen selenide. Journal of Molecular Spectroscopy 105:2, pages 438-452.
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Risto Laitinen & Tapani Pakkanen. (1983) A theoretical investigation of the sulfur—selenium bond. Journal of Molecular Structure: THEOCHEM 91:3-4, pages 337-352.
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G.N.A. van Veen, K.A. Mohamed, T. Baller & A.E. de Vries. (1983) Photofragmentation of H2S in the first continuum. Chemical Physics 74:2, pages 261-271.
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Risto Laitinen & Tapani Pakkanen. (1982) A theoretical investigation of the sulfur-selenium bond. Journal of Molecular Structure 91, pages 337-352.
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ROBERT S. MULLIKEN & WALTER C. ERMLER. 1981. Polyatomic Molecules. Polyatomic Molecules 53 77 .
J.P.D. Cook, C.E. Brion & A. Hamnett. (1980) On the ionization and momentum distributions of the valence electrons of H2S. Chemical Physics 45:1, pages 1-13.
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Bernard R. Brooks & Henry F. SchaeferIIIIII. (1979) The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications. The Journal of Chemical Physics 70:11, pages 5092-5106.
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P. R. Olivato, H. Viertler, B. Wladislaw, P. Sauvageau & C. Sandorfy. (1979) The far-ultraviolet spectra of CH3SCH2SCH3 and CH3SCH2COCH3. The Journal of Chemical Physics 70:4, pages 1677-1680.
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R. Roberge & D. R. Salahub. (1979) Valence and Rydberg excited states of H2S: An SCF- X α-SW molecular orbital study . The Journal of Chemical Physics 70:3, pages 1177-1186.
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Camille Sandorfy. 1979. Spectroscopy. Spectroscopy 91 138 .
Stephen Bell. (1978) The effects of basis set and configuration interaction on the predicted geometries of AH2 molecules. The Journal of Chemical Physics 68:7, pages 3014-3024.
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Daniel M. Chipman. (1978) Assignment of states in the valence photoelectron spectrum of H2S. Journal of Electron Spectroscopy and Related Phenomena 14:4, pages 323-329.
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S. D. Peyerimhoff & R. J. Buehker. 1978. Excited States in Quantum Chemistry. Excited States in Quantum Chemistry 79 103 .
L Asplund, P Kelfve, B Blomster, H Siegbahn, K Siegbahn, R L Lozes & U I Wahlgren. (1977) Molecular Auger Electron Spectra of Second Row Elements. Sulfur Compounds. Physica Scripta 16:5-6, pages 273-279.
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N.R. Carlsen. (1977) Geometry optimization calculations in molecules containing second row atoms with various polarization function basis sets. Chemical Physics Letters 47:2, pages 203-208.
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