Premium
Selected valence electron split‐shell molecular orbital calculations on the diatomic interhalogen molecules
Author(s) -
Sannigrahi A. B.,
Mohammad S. Noor
Publication year - 1973
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.560070613
Subject(s) - diatomic molecule , quadrupole , chemistry , valence electron , atomic physics , valence (chemistry) , molecular orbital , dipole , molecule , open shell , coupling constant , electron , molecular physics , physics , quantum mechanics , organic chemistry
Selected valence electron split‐shell molecular orbital calculations have been performed on the diatomic interhalogen molecules in order to obtain their binding energies, equilibrium internuclear distances, vibrational force constants, dipole moments and nuclear quadrupole coupling constants. The results are compared with the corresponding closedshell values and with those of some previous semiempirical and nonempirical all valence electron calculations. It is observed that the selected valence electron split‐shell molecular orbital method which involves the least amount of computations yields results in better agreement with experiment than other methods.