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Transferability of the electronic structure characteristics of saturated molecules
Author(s) -
Gineitytė V.,
Shatkovskaya D.
Publication year - 1991
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.560390104
Subject(s) - transferability , dipole , hamiltonian (control theory) , molecule , chemistry , quantum , electronic structure , computational chemistry , quantum chemical , bond length , chemical physics , molecular physics , quantum mechanics , physics , organic chemistry , mathematics , mathematical optimization , statistics , logit
The common quantum mechanical problem for the total class of saturated hydrocarbons has been stated and solved within the framework of the effective Hamiltonian method. A quantum mechanical substantiation of the transferability of the electronic structure characteristics (bond dipole moments, bond energies, and bond force constants) as well as the investigation of the origin of transferability have been considered for the stated class of chemical compounds.