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Electronic structure of SiH 2 , PH 2 , and their positive and negative ions
Author(s) -
Ball John R.,
Thomson Colin
Publication year - 1978
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.560140105
Subject(s) - ion , chemistry , linear combination of atomic orbitals , gaussian , ab initio , computational chemistry , charge (physics) , gaussian orbital , electronic structure , ab initio quantum chemistry methods , charge density , atomic physics , molecule , density functional theory , physics , basis set , organic chemistry , quantum mechanics
Ab initio LCAO‐MO‐SCF calculations on SiH 2 and PH 2 and their positive and negative ions are reported, using a variety of Gaussian basis sets. The charge distribution, bonding, and molecular properties of these ions are compared with the available experimental data.