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Quantum‐mechanical treatment of molecules. I. Calculations of the potential energy curves and molecular constants of the ground and ionized states of N 2
Author(s) -
Sahni R. C.,
Sawhney B. C.
Publication year - 1967
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.560010305
Subject(s) - linear combination of atomic orbitals , atomic physics , atomic orbital , molecular orbital , ab initio , potential energy , chemistry , ionization energy , slater type orbital , ionization , molecule , physics , quantum mechanics , ion , electron
The self‐consistent‐field molecular‐orbital method in LCAO (linear combination of atomic orbitals) approximation is applied to the ground and three ionized states of N 2 at a number of internuclear distances for the computation of the potential energy curves. In these calculations both the linear coefficients and the screening constants of the atomic orbitals have been optimized. The molecular constants ω e , ω e x e , B e , α e , and R e have also been calculated for the above states from the computed potential energy curves. The computed spectral results are compared with the experimental data as well as with the results reported by others from ab initio calculations.