DFT and MRCI studies on ground and excited states of CrO2

Chemical Physics

Volumn 343, Issue 2-3, 2008, Pages 231-240

  Grein, Friedrich ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

Chromium dioxide molecule; Density functional methods; Dissociation energy; Electron affinities; Excited states in C2v and Cs symmetry; Ground state; Ionization potential; Multireference configuration interaction methods; Oscillator strengths; Peroxo and superoxo states; Photoelectron spectrum; Vertical excitation energies up to 4.3 eV

Indexed keywords

EID: 38649132619     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.05.025     Document Type: Article

References (33)

1. Cox P.A. Transition Metal Oxides (1992), Oxford University Press, New York
2. Rao C.N.R., and Raveau B. Transition Metal Oxides (1995), VCH, New York
3. Chang C.F., Huang D.J., Tanaka A., Guo G.Y., Chung S.C., Kao S.T., Shyu S.G., and Chen C.T. Phys. Rev. B 71 (2005) 052407
4. Frey N.A., Srinath S., Srikanth H., Varela M., Pennycook S., Miao G.X., and Gupta A. Phys. Rev. B 74 (2006) 024420
5. Zhang Q., Nurmikko A.V., Miao G.X., Xiao G., and Gupta A. Phys. Rev. B 74 (2006) 064414
6. Yamasaki A., Chioncel L., Lichtenstein A.I., and Andersen O.K. Phys. Rev. B 74 (2006) 024419
7. Gutsev G.L., Jena P., Zhai H.J., and Wang L.S. J. Chem. Phys. 115 (2001) 7935
8. Wenthold P.G., Jonas K.L., and Lineberger W.C. J. Chem. Phys. 106 (1997) 9961
9. Chertihin G.V., Bare W.D., and Andrews L. J. Chem. Phys. 107 (1997) 2798
10. Souter P.F., and Andrews L. J. Am. Chem. Soc. 119 (1997) 7350
11. Zhou M.F., and Andrews L. J. Chem. Phys. 111 (1997) 4230
12. Zhou M., Zhang L., and Qin Q. J. Phys. Chem. A 105 (2001) 6407
13. Martinez A. J. Phys. Chem. A 102 (1998) 1381
14. Espelid O., Borve K.J., and Jensen V.R. J. Phys. Chem. A 102 (1998) 10414
15. Gutsev G.L., Rao B.K., and Jena P. J. Phys. Chem. A 104 (2000) 5374
16. Li G.-L., Xu W.-G., and Li Q.-S. J. Mol. Struct. (Theochem) 498 (2000) 61
17. Grein F. J. Chem. Phys. 126 (2007) 034313
18. A. MacKay, Master's Thesis, University of New Brunswick, 2005.
19. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian-03, Revision B.04 (2003), Gaussian, Inc., Pittsburgh, PA
20. Becke A.D. Phys. Rev. A 38 (1988) 3098
21. Perdew J.P., Burke K., and Wang Y. Phys. Rev. B 54 (1996) 16533
22. Grimme S., and Waletzke M. J. Chem. Phys. 111 (1999) 5645
23. Grimme S., and Waletzke M. Phys. Chem. Chem. Phys. 2 (2000) 2075
24. Buenker R.J., and Peyerimhoff S.D. J. Chem. Phys. 53 (1970) 1368
25. Buenker R.J., and Peyerimhoff S.D. Theoret. Chim. Acta (Berl.) 35 (1974) 33
26. Buenker R.J., and Peyerimhoff S.D. Theoret. Chim. Acta (Berl.) 39 (1975) 217
27. Ahlrichs R., Bär M., Häser M., Horn H., and Kölmel C. Chem. Phys. Lett. 162 (1989) 165
28. Schäfer A., Huber C., and Ahlrichs R. J. Chem. Phys. 100 (1994) 5829
29. Wachters A.J.H. J. Chem. Phys. 52 (1970) 1033
30. Schaefer A., Horn H., and Ahlrichs R. J. Chem. Phys. 97 (1992) 2571
31. Perdew J.P. Phys. Rev. B 33 (1986) 8822
32. Langhoff S.R., and Davidson E.R. Int. J. Quantum Chem. 8 (1974) 61
33. Bruna P.J., Peyerimhoff S.D., and Buenker R.J. Chem. Phys. Lett. 72 (1980) 278