Ab initio rovibrational spectroscopy of hydrogen sulfide
作者： György Tarczay , Attila G. Császár , Oleg L. Polyansky , Jonathan Tennyson
DOI: 10.1063/1.1379971
关键词: Ab initio 、 Full configuration interaction 、 Rotational–vibrational spectroscopy 、 Spectroscopy 、 Ab initio quantum chemistry methods 、 Potential energy 、 Atomic physics 、 Basis set 、 Chemistry 、 Coupled cluster
摘要: Potential energy hypersurfaces (PES) have been constructed for the ground electronic state of H2S utilizing results from state-of-the-art ab initio quantum chemical methods, most notably higher-order coupled cluster theory employing (core-polarized) correlation-consistent basis sets. Small corrections due to extrapolation complete set and full configuration interaction limits, core correlation, relativistic corrections, as well effects beyond Born–Oppenheimer approximation investigated incorporated into final PES. Using exact rovibrational kinetic operator levels computed with different PESs. The converged PES this study reproduces available vibrational band origins H2 32S, HD32S, D2 32S, H2 34S maximum deviations, gradually increasing increased excitation, 29(14 300), 10(3800), 7(4600), 12(6400) cm−1, respectively, where above zero-point ...
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sci-hub.se 参考文章(67)
Quantum mechanical electronic structure calculations with chemical accuracy Kluwer Academic Publishers. ,(1995) , 10.1007/978-94-011-0193-6
Vincenzo Barone, Silvia Alessandrini, Malgorzata Biczysko, James R Cheeseman, David C Clary, Anne B McCoy, Ryan J DiRisio, Frank Neese, Mattia Melosso, Cristina Puzzarini, Computational Molecular Spectroscopy ,(2000)
H.M. Quiney, H. Skaane, I.P. Grant, Ab initio relativistic quantum chemistry: four-components good, two-components bad!* Advances in Quantum Chemistry. ,vol. 32, pp. 1- 49 ,(1998) , 10.1016/S0065-3276(08)60405-0
Stephen Wolfram, Mathematica: A System for Doing Mathematics by Computer ,(1988)
Kamil Sarka, Jean Demaison, Edward A. Cohen, Spectroscopy from Space ,(2001)
Harry Partridge, Core–Valence Correlation Effects Encyclopedia of Computational Chemistry. ,(2002) , 10.1002/0470845015.CCA052
Alexander D. Bykov, Olga V. Naumenko, Maxim A. Smirnov, Leonid N. Sinitsa, Linda R. Brown, Joy Crisp, David Crisp, The infrared spectrum of H2S from 1 to 5 μm Canadian Journal of Physics. ,vol. 72, pp. 989- 1000 ,(1994) , 10.1139/P94-130
Nickolai F. Zobov, Oleg L. Polyansky, C.Ruth Le Sueur, Jonathan Tennyson, Vibration-rotation levels of water beyond the Born-Oppenheimer approximation Chemical Physics Letters. ,vol. 260, pp. 381- 387 ,(1996) , 10.1016/0009-2614(96)00872-X
David Simah, Bernd Hartke, Hans-Joachim Werner, Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces Journal of Chemical Physics. ,vol. 111, pp. 4523- 4534 ,(1999) , 10.1063/1.479214
Attila G. Császár, Wesley D. Allen, The effect of 1s correlation on De, re, and ωe of first‐row diatomics Journal of Chemical Physics. ,vol. 104, pp. 2746- 2748 ,(1996) , 10.1063/1.471008