Premium
Theoretical study of spectroscopic properties of bicyclobutane, tricyclopentane, tricyclohexane, and octabisvalene
Author(s) -
Galasso V.
Publication year - 1996
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/(sici)1097-461x(1996)57:4<587::aid-qua7>3.0.co;2-u
Subject(s) - excited state , random phase approximation , valence (chemistry) , observable , valence bond theory , ab initio , generalized valence bond , chemistry , atomic physics , physics , molecular physics , quantum mechanics , molecule , molecular orbital
The outer‐valence ionization potentials, low‐lying electronically excited states, and 1 J ( CC ) nuclear spin‐spin coupling constants of bicyclobutane, tricyclopentane, tricyclohexane, and octabisvalene have been investigated at the ab initio level by using the outer‐valence Green function ( OVGF ), random‐phase approximation ( RPA ), and equations‐of‐motions ( EOM ) approaches, which incorporate the main dynamical correlation effects. A comprehensive theoretical prediction of these spectroscopic observables is presented, which shows several interesting aspects stemming from the unique electronic structure of the bridge bond. © 1996 John Wiley & Sons, Inc.