Dipole moments and polarizabilities of some small radicals using constrained variational response to fock-space multi-reference coupled-cluster theory

TitleDipole moments and polarizabilities of some small radicals using constrained variational response to fock-space multi-reference coupled-cluster theory
Publication TypeJournal Article
Year of Publication2007
AuthorsManohar, PUday, Pal, S
JournalChemical Physics Letters
Volume438
Issue4-6
Pagination321-325
Date PublishedAPR
Type of ArticleArticle
ISSN0009-2614
Abstract

In this Letter, we present dipole moments and polarizabilities of some open-shell doublet radicals, obtained analytically using constrained variational response to Fock-space (FS) multi-reference (MR) coupled cluster (CC) theory. These radicals can be treated as electron attached (EA) states of the corresponding closed-shell cations. Additionally, we also report analytical polarizabilities of some doublet radicals, which can be considered as ionized (IP) states of the corresponding anions. We compare our results with finite field FSMRCC response and the available benchmark results. (c) 2007 Elsevier B.V. All rights reserved.

DOI10.1016/j.cplett.2007.02.075
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)1.86
Divison category: 
Physical and Materials Chemistry