Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1980) Change of molecular structure in the excited states: a (CNDO/2) hole-potential study on phosphin Proceedings of the Indian Academy of Sciences - Chemical Sciences, 89 (6). pp. 549-559. ISSN 0253-4134
![]()
|
PDF
- Publisher Version
810kB |
Official URL: http://www.ias.ac.in/j_archive/chemsci/89/3/549-55...
Related URL: http://dx.doi.org/10.1007/BF02881089
Abstract
Molecular structure of phosphine in a number of excited electronic states is studied using the method of hole-potential within the basic framework of CNDO/2 theory. Effects of including 3d-functions of phosphorus in the basis set on computed molecular geometries, transition energies and inversion barriers in the excited states have been investigated. An attempt is made to rationalise qualitatively the structural changes in the excitedstate in terms of Walsh-type correlation diagram constructed with the eigenvalues of the Fock operator in theV N-1 potential model. A simple orbital model for predicting the nature of structural changes in the excited states is proposed.
Item Type: | Article |
---|---|
Source: | Copyright of this article belongs to Indian Academy of Sciences. |
Keywords: | Excited States; Hole-potential; Molecular Structure; Phosphine |
ID Code: | 3197 |
Deposited On: | 11 Oct 2010 09:59 |
Last Modified: | 16 May 2016 14:03 |
Repository Staff Only: item control page