Premium
The electronic structure of unstable intermediates. VI. the electronic structure of AICN, AINC, PCN, and PNC and comparison with their 1st‐row analogues
Author(s) -
Thomson Colin
Publication year - 2009
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/qua.560100808
Subject(s) - electronic structure , mulliken population analysis , bond length , computational chemistry , molecule , chemistry , molecular physics , wave function , atomic physics , physics , density functional theory , organic chemistry
The electronic structure and bond lengths in AICN, AINC, PCN, and PNC have been investigated using near Hartree‐Fock wave functions. A detailed analysis of the Mulliken population analysis and comparison of the results with several other XCN and XNC molecules is presented.