Use of L matrix to obtain reliable ab initio force constants of polyatomic molecules: ethylene as a test system

Vijay, A and Sathyanarayana, DN (1994) Use of L matrix to obtain reliable ab initio force constants of polyatomic molecules: ethylene as a test system. In: Journal of Molecular Structure, 328 . 269-276 .

PDF Dimer.pdf - Published Version Restricted to Registered users only Download (497kB) | Request a copy

Abstract

Direct use of experimental eigenvalues of the vibrational secular equation on to the ab initio predicted eigenvector space is suggested as a means of obtaining a reliable set of intramolecular force constants. This method which we have termed RECOVES (recovery in the eigenvector space) is computationally simple and free from arbitrariness. The RECOVES force constants, by definition, reproduce the experimental vibrational frequencies of the parent molecule exactly. The ab initio calculations were carried out for ethylene as a test molecule and the force constants obtained by the present procedure also correctly predict the vibrational frequencies of the deuterated species. The RECOVES force constants for ethylene are compared with those obtained by using the SQM procedure.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure
Publisher:	Elsevier Science
Additional Information:	Copyright of this article belongs to Elsevier Science.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	19 May 2011 09:42
Last Modified:	19 May 2011 11:06
URI:	http://eprints.iisc.ac.in/id/eprint/36929

Actions (login required)

View Item