Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Chemical Physics

Volumn 360, Issue 1-3, 2009, Pages 1-6

  Grein, Friedrich ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

1 B2 state; Adiabatic excitation energies; CCSD(T); Conical intersection 1 A2 with 1 B1; DFT; Excited state geometries; MRCI; Potential curves; Selenium dioxide; Vertical excitation energies

Indexed keywords

EID: 66149120262     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.03.021     Document Type: Article

References (26)

1. Takeo H., Hirota E., and Morino Y. J. Mol. Spectrosc. 34 (1970) 370 and references therein
2. Xu W., and Bai W. J. Mol. Struct.: THEOCHEM 863 (2008) 1 and references therein
3. Crowther S.A., and Brown J.M. J. Mol. Spectrosc. 225 (2004) 196
4. Crowther S.A., and Brown J.M. J. Mol. Spectrosc. 225 (2004) 206
5. King G.W., and McLean P.R. J. Mol. Spectrosc. 52 (1974) 154
6. King G.W., and McLean P.R. J. Mol. Spectrosc. 51 (1974) 363
7. [O3]. Grebenshchikov S.Y., Qu Z.-W., Zhu H., and Schinke R. Phys. Chem. Chem. Phys. 9 (2007) 2044 and references therein
8. Palmer M.H., Shaw D.A., and Guest M.F. Mol. Phys. 103 (2005) 1183 and references therein
9. Hullah D.F., and Brown J.M. J. Mol. Spectrosc. 200 (2000) 261
10. Lee E.P.F., Mok D.K.W., Chau F.-T., and Dyke J.M. J. Chem. Phys. 121 (2004) 2962
11. Grein F. J. Chem. Phys. 130 (2009) 124118
12. Grein F. Chem. Phys. Lett. 55 (2008) 124
13. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.04, Gaussian, Inc., Pittsburgh PA, 2003.
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Perdew J.P., Burke K., and Wang Y. Phys. Rev. B 96 (1992) 6796
16. Grimme S., and Waletzke M. J. Chem. Phys. 111 (1999) 5645
17. Grimme S., and Waletzke M. Phys. Chem. Chem. Phys. 2 (2000) 2075
18. Schäfer A., Huber C., and Ahlrichs R. J. Chem. Phys. 100 (1994) 5829
19. Dunning T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Methods of Electronic Structure Theory (1977), Plenum Press, New York
20. Feller D. J. Comput. Chem. 17 (1996) 1571
21. Ahlrichs R., Bär M., Häser M., Horn H., and Kölmel C. Chem. Phys. Lett. 162 (1989) 165
22. Langhoff S.R., and Davidson E.R. Int. J. Quant. Chem. 8 (1974) 61
23. Bruna P.J., Peyerimhoff S.D., and Buenker R.J. Chem. Phys. Lett. 72 (1980) 278
24. F. Grein, in press.
25. Brabson G.D., Andrews L., and Marsden C.J. J. Phys. Chem. 100 (1996) 16487
26. Snodgrass J.T., Coe J.V., McHugh K.M., Freidhoff C.B., and Bowen K.H. J. Phys. Chem. 93 (1989) 1249