Polavarapu, Prasad L. ; Chandrasekhar, J. (1981) An efficient molecular orbital approach for a simultaneous evaluation of the vibrational circular dichroism and absorption intensities Chemical Physics Letters, 84 (3). pp. 587-592. ISSN 0009-2614
Full text not available from this repository.
Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(81)80414-9
Abstract
We present a procedure for evaluating vibrational circular dichroism and absorption intensities simultaneously, using finite electric field perturbation theory. In this procedure seven SCF calculations are sufficient to obtain all vibrational intensities. Preliminary calculations using CNDO wavefnctions are used to test the soundness of this procedure.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 7471 |
| Deposited On: | 25 Oct 2010 11:26 |
| Last Modified: | 30 May 2011 06:48 |
Repository Staff Only: item control page
