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Derivation of theoretical formulas for resonance integrals from Heisenberg equation of motion
Author(s) -
Lipiński Józef,
Leszczyński Jerzy
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.560220204
Subject(s) - basis (linear algebra) , motion (physics) , atomic orbital , heisenberg picture , valence (chemistry) , physics , resonance (particle physics) , basis function , equations of motion , mathematical physics , quantum mechanics , classical mechanics , mathematics , geometry , electron , quantum
On the basis of the Heisenberg equation of motion and the Linderberg–Seamans approximations, useful formulas for, β‐resonance integrals in the all‐valence NDO ‐like semiempirical methods have been derived. The case of s , p , d basis sets of atomic orbitals has been considered.