Premium
Valence bond study of the fragmentation of C 2 v Li 4 − cluster
Author(s) -
Quintão A. D.,
Vianna R. O.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2001)81:1<76::aid-qua10>3.0.co;2-0
Subject(s) - fragmentation (computing) , cluster (spacecraft) , chemistry , chemical physics , valence (chemistry) , generalized valence bond , valence bond theory , computational chemistry , bond order , crystallography , bond length , molecule , crystal structure , computer science , organic chemistry , molecular orbital , programming language , operating system
We present a valence bond (VB) description of the formation and fragmentation of the C 2 v Li 4 − cluster. The VB structures we use not only give a clear picture of the bonding in the system but also are able to show clearly that the extra electron diminishes the metallic character of the anionic cluster as compared to its neutral counterpart. We also compare our multireference VB calculations to high‐order correlation coupled‐cluster (CC) and quadratic configuration interaction (QCI) results, showing some advantages of working with the VB method. Detailed and improved VB results for the neutral Li 4 cluster are also presented. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 76–89, 2001