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Linear response calculation of potential energy curves of BH
Author(s) -
Jaszuński Michał
Publication year - 1994
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.560510506
Subject(s) - excited state , potential energy , atomic physics , chemistry , energy (signal processing) , hartree–fock method , molecule , computational chemistry , physics , quantum mechanics , organic chemistry
Abstract The multiconfiguration time‐dependent Hartree–Fock ( MC TDHF ) approximation is applied to study the excited states of the BH molecule. The potential energy curves and spectroscopic properties of the excited states are analyzed. The MC TDHF results are compared to similar MC SCF calculations for individual excited states. © 1994 John Wiley & Sons, Inc.