Reinvestigation of the ordering of the low-lying electronic states of cyclobutanetetraone with CASPT2, CCSD(T), G3B3, ccCA, and CBS-QB3 calculations

Molecular Physics

Volumn 107, Issue 8-12, 2009, Pages 863-870

  Zhou, Xin ^a   Hrovat, David A ^a   Gleiter, Rolf ^b   Borden, Weston Thatcher ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Electronic state; Ground state; Hund's rule; Singlet; Triplet

Indexed keywords

CAS-SCF; CBS-QB3; CCSD; CLOSED SHELLS; COMPOSITE METHOD; CORRELATION ENERGY; HUND'S RULE; LOW LYING ELECTRONIC STATE; MULTI REFERENCE; ORGANIC MOLECULES; SINGLET; TRIPLET;

CONTEXT SENSITIVE GRAMMARS; ELECTRIC CIRCUIT BREAKERS; ELECTRONS; GROUND STATE; WAVE FUNCTIONS;

ELECTRONIC STATES;

EID: 68249147653     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802672650     Document Type: Article

References (25)

1. X. Zhou, D.A. Hrovat, and W.T. Borden, Org. Lett. 10, 893 (2008).
2. R. Gleiter, I. Hyla-Kryspin, and K.-H. Pfeifer, J. Org. Chem. 60, 5878 (1995).
3. H. Jiao, G. Frapper, J.-F. Halet, and J.-Y. Saillard, J. Phys. Chem. A 105, 5945 (2001).
4. W. Kutzelnigg, Angew. Chem. Int. Ed. 35, 572 (1996).
5. W.T. Borden, H. Iwamura, and J.A. Berson, Accts Chem. Res. 27, 109 (1994).
6. P.G. Wenthold, D.A. Hrovat, W.T. Borden, and W.C. Lineberger, Science 272, 1456 (1996).
7. D.A. Hrovat and W.T. Borden, in Modern Electronic Structure Theory and Applications in Organic Chemistry, edited by E.R. Davidson (World Scientific Publishing Company, Singapore, 1997), pp. 171-195.
8. W.T. Borden and E.R. Davidson, J. Am. Chem. Soc. 99, 4587 (1977).
9. W.T. Borden and E.R. Davidson, Accts Chem. Res. 29, 67 (1996).
10. T. Bally and W.T. Borden, in Reviews in Computational Chemistry, edited by K.B. Lipowitz and D.B. Boyd (Wiley, New York, 1999), Vol. 13, pp. 1-99.
11. K. Andersson, P.A. Malmqvist, and B.O. Roos, J. Chem. Phys. 96, 1218 (1992);
12. K. Andersson, P.A. Malmqvist, B.O. Roos, A.J. Sadlej, and K. Wolinski, J. Chem. Phys. 94, 5483 (1990).
13. W.T. Borden, Diradicals (Wiley-Interscience, New York, 1982), pp. 1-72.
14. P.C. Hariharan and J.A. Pople, Theor. Chim. Acta 28, 213 (1973).
15. G.D. Purvis III and R.J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
16. K. Raghavachari, G.W. Trucks, J.A. Pople, and M.H. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
17. D.E. Woon and T.H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993).
18. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
19. C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B. 37, 785 (1988).
20. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople, J. Chem. Phys. 109, 7764 (1998).
21. G.A. Petersson, D.K. Malick, W.G. Wilson, J.W. Ochterski Jr, J.A. Montgomery, and M.J. Frisch, J. Chem. Phys. 109, 10570 (1998).
22. N.J. DeYonker, T.R. Cundari, and A.K. Wilson, J. Chem. Phys. 124, 114104 (2006).
23. G. Karlstrøm, R. Lindh, P.-Å . Malmqvist, B.O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Comput. Mater. Sci. 28, 222 (2003).
24. 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, V. Bakken, 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, and J.A. Pople, Gaussian 03, Revision D.02 (Gaussian, Inc., Wallingford CT, 2004).
25. See, for example, R.G. Pearson, J. Am. Chem. Soc. 91, 4947 (1969).