Back to Search
Start Over
Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model
- Source :
-
Chemical Physics . Aug2007, Issue 1-3, p77-80. 4p. - Publication Year :
- 2007
-
Abstract
- Abstract: In this paper, the relationship between static vibrational and electronic hyperpolarizabilities of a series of push–pull molecules within the two-state valence-bond charge-transfer model are reinvestigated computationally at the Møller–Plesset level of theory. Although the level of theory employed here gives significantly different results for electronic and vibrational counterparts than those obtained by Bishop et al. [D. Bishop, B. Champagne, B. Kirtman, J. Chem. Phys. 109 (1998) 9987] at the RHF level, the overall conclusions remain unchanged: The comparison of ab initio computations with the predictions of the VB–CT model gives a little confidence in the latter. [Copyright &y& Elsevier]
- Subjects :
- *PHYSICS
*PHYSICAL sciences
*SCIENCE
*CHEMISTRY
Subjects
Details
- Language :
- English
- ISSN :
- 03010104
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 26250004
- Full Text :
- https://doi.org/10.1016/j.chemphys.2007.06.031