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Compton profiles and polarizability as two similar probes of the electronic structure of 14 electron diatomic molecules: An ab initio study
Author(s) -
Mérawa Mohammadou,
Rérat Michel,
Lichanot Albert
Publication year - 1999
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(1999)71:1<63::aid-qua7>3.0.co;2-q
Subject(s) - polarizability , diatomic molecule , linear combination of atomic orbitals , chemistry , atomic orbital , atomic physics , compton scattering , molecular orbital , ab initio , electron , isotropy , localized molecular orbitals , electronic structure , molecular physics , molecule , computational chemistry , physics , quantum mechanics , organic chemistry
High‐ and low‐energy scattering properties, namely, Compton profiles and polarizability, respectively, were calculated at the configuration interaction (CI) level from molecular orbitals expressed in the linear combination of atomic orbitals (LCAO) model for 14 electron diatomic molecules. Extended atomic basis sets including about 100 Gaussian‐type functions (GTFs) were used. The isotropic and directional Compton profiles and the polarizability show that the behavior of CO and N 2 is rather similar but very different from that of BF. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 63–74, 1999