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Resonating valence bond quantum Monte Carlo: Application to the ozone molecule.

Authors :
Azadi, Sam
Singh, Ranber
Kühne, Thoms D.
Source :
International Journal of Quantum Chemistry. Dec2015, Vol. 115 Issue 23, p1673-1677. 5p.
Publication Year :
2015

Abstract

We study the potential energy surface (PES) of the ozone molecule along the normal modes by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demonstrated by computing the dissociation energy and PES for the ozone molecule in three vibrational states: symmetric, asymmetric, and scissoring. We find that the employed wave function provides a detailed description of rather strongly correlated multireference systems, which is in quantitative agreement with experiment, using a single determinant only. © 2015 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00207608
Volume :
115
Issue :
23
Database :
Academic Search Index
Journal :
International Journal of Quantum Chemistry
Publication Type :
Academic Journal
Accession number :
110163794
Full Text :
https://doi.org/10.1002/qua.25005