A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone

Chemical Physics Letters

Volumn 297, Issue 1-2, 1998, Pages 60-64

  Wiberg, Kenneth B ^a   Stratmann, R Eric ^b   Frisch, Michael J ^b  

^a YALE UNIVERSITY   (United States)

^b Lorentzian   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001888398     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01119-1     Document Type: Article

References (18)

1. M.E. Robin, Higher Excited States of Poylatomic Molecules, vol. 3, Academic Press, New York, 1985.
2. Wiberg K.B., Crocker L.S., Morgan K.M. J. Am. Chem. Soc. 113:1991;3447.
3. Foresman J.B., Head-Gordon M., Pople J.A., Frisch M.J. J. Phys. Chem. 96:1992;135.
4. Haddad C.M., Foresman J.B., Wiberg K.B. J. Phys. Chem. 97:1993;4293.
5. Unpublished results.
6. Gross E.K.U., Kohn W. Adv. Quantum Chem. 21:1990;255.
7. M.E. Casida, in: D.P. Chong (Ed.), Recent Advances in Density Functional Methods, vol. 1, World Scientific, Singapore, 1995.
8. Bauernschmitt R., Ahlrichs R. Chem. Phys. Lett. 256:1996;454.
9. Bauernschmitt R., Ahlrichs R. Chem. Phys. Lett. 264:1997;573.
10. R.E. Stratmann, G.E. Scuseria, M.J. Frisch, J. Chem. Phys. (submitted).
11. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Radbuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T.A. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challcombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian-98, Gaussian, Inc., Pittsburgh, PA, 1998.
12. K.B. Wiberg (to be published).
13. Adamo C., Barone V. Chem. Phys. Lett. 274:1997;242.
14. Perdew J.P., Burke K., Wang Y. Phys. Rev. B. 54:1996;16533.
15. Becke A.D. J. Chem. Phys. 98:1993;5648.
16. Perdew J.D. Phys. Rev. B. 33:1986;8822.
17. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
18. Becke A.D. J. Chem. Phys. 104:1996;1040.