Bhattacharyya, Bharati ; Medhi, Chitrani ; De, B. R. ; Bhattacharyya, S. P. (1989) Macroscopic solvation of molecules in excited states: an MCSCF model including solvent polarization effects-I Proceedings of the Indian Academy of Sciences - Chemical Sciences, 101 (3). pp. 235-242. ISSN 0253-4134
![[img]](https://repository.ias.ac.in/style/images/fileicons/application_pdf.png)
|
PDF
- Publisher Version
1MB |
Official URL: http://www.ias.ac.in/j_archive/chemsci/101/3/235-2...
Related URL: http://dx.doi.org/10.1007/BF02840639
Abstract
An MCSCF model including the effects of solvent polarization is developed. The model is applied within the limitations of INDO approximations to look into the dominant effects of solvent polarization on the electronic structure in the excited states of a model system (e.g.nπ∗ states of H2CO). Important features of macroscopic solvation-induced reorganization of electron density and some consequence thereof are noted.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | MCSCF Model; Macroscopic Solvation; Solvent Polarization Model; MCSCF-reaction Field Solvation Model: Indo-MCSCF Solvation Model |
| ID Code: | 3202 |
| Deposited On: | 11 Oct 2010 10:03 |
| Last Modified: | 16 May 2016 14:03 |
Repository Staff Only: item control page
