Interatomic coulombic decay in (HF)n,(n=2-3) clusters using CAP/EOM-CCSD method

TitleInteratomic coulombic decay in (HF)n,(n=2-3) clusters using CAP/EOM-CCSD method
Publication TypeJournal Article
Year of Publication2013
AuthorsGhosh, A, Pal, S, Vaval, N
JournalMolecular Physics
Volume112
Issue5-6
Pagination669-673
Date PublishedNOV
Type of ArticleArticle
ISSN0026-8976
Keywordscomplex absorbing potential (CAP), equation-of-motion coupled-cluster (EOM-CC), HF clusters, interatomic Coulombic decay (ICD)
Abstract

The equation-of-motion coupled-cluster method along with the complex absorbing potential has been applied to study the interatomic Coulombic decay mechanism in hydrogen-bonded clusters. We have applied this method to calculate the lifetime of the F 2s inner-valence ionised state of (HF)(n) (n = 2-3) clusters. The lifetime is found to be very short and decreases substantially with increasing the number of HF monomer.

DOI10.1080/00268976.2013.852263
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)1.642
Divison category: 
Physical and Materials Chemistry