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Electronic structure and bonding of the pentasulfur hexanitride (S 5 N 6 ) molecule
Author(s) -
Trsic Milan,
Wagstaff Kim,
Laidlaw William G.
Publication year - 1982
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.560220505
Subject(s) - electronic structure , ab initio , atomic orbital , eigenvalues and eigenvectors , molecule , computational chemistry , hartree–fock method , molecular physics , atomic physics , ab initio quantum chemistry methods , molecular orbital , chemistry , stability (learning theory) , materials science , physics , quantum mechanics , electron , computer science , machine learning
Abstract An ab initio version of the Hartree–Fock–Slater method is applied to obtain molecular orbitals and eigenvalues for S 5 N 6 . The electronic structure, bonding, stability, and electronic spectrum are discussed.