Magnetizability of doublet radicals using fock space multi-reference coupled cluster method
Title | Magnetizability of doublet radicals using fock space multi-reference coupled cluster method |
Publication Type | Journal Article |
Year of Publication | 2009 |
Authors | Ravichandran, L, Vaval, N, Pal, S |
Journal | International Journal of Quantum Chemistry |
Volume | 109 |
Issue | 10 |
Pagination | 2191-2198 |
Date Published | AUG |
ISSN | 0020-7608 |
Keywords | Fock space, magnetizability, multireference |
Abstract | In this article, we report the first implementation of the recently developed Fock space multi reference Coupled cluster (FSMRCC) response approach for magnetizabilities. The FSM-RCC treats dynamic and static correlation in a very extensive manner. We report pilot application of the diarnagnetizability of NO, NO2, OH, and BH2 radicals. We also report preliminary applications of the paramagnetic magnetizability of the NO radical. Standard atom-centered Gaussian basis functions have been used, and this allowed US to Study the gauge dependence of the magnetizabilities. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2191-2198, 2009 |
DOI | 10.1002/qua.22093 |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 1.302 |
Divison category:
Physical and Materials Chemistry