Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H2BH2BH2, H2CO and the isomerization HNO -> NOH

TitleIntrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H2BH2BH2, H2CO and the isomerization HNO -> NOH
Publication TypeJournal Article
Year of Publication2008
AuthorsIvanic J, Ruedenberg K
Journal TitleTheoretical Chemistry Accounts
Volume120
Pages295-305
Date PublishedMay
Type of ArticleProceedings Paper
ISBN Number1432-881X
Accession NumberISI:000256308800024
Keywordsethylene
Abstract

The electronic bonding structures of the molecules FOOH, H2CO, H2BH2BH2 and the isomerization HNO -> NOH are analyzed in terms of the intrinsic, oriented quasi-atomic molecular orbitals that are extracted from the optimized full-valence multi-configuration self-consistent-field wavefunctions by the unbiased, basis-set-independent procedure described in the preceding paper. In all cases, the method brings to light the essentials of the bonding interactions. Detailed insights are furnished regarding the hyper-conjugation between lone pairs and nearby antibonding orbitals in FOOH and H2CO, regarding the three-center bonding in diborane, and regarding the transition state structure in HNO. The versatility of the use of the quasi-atomic orbitals is exemplified.

DOI10.1007/s00214-007-0313-7
Alternate JournalTheor. Chem. Acc.