作者: Charles W. Scherr
DOI: 10.1063/1.1699300
关键词: Atomic physics 、 Chemistry 、 Wave function 、 Valence (chemistry) 、 Molecular orbital theory 、 Bond length 、 Free electron model 、 Linear combination of atomic orbitals 、 Bond order 、 Dipole 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Numerical calculations are carried out on a large number of aromatic and polyene type conjugated molecules by the methods first paper this series. These include all energy levels, wavelengths four electronic transitions, complete π‐electron wave functions, bond densities orders, free valence reactivities, dipole moments. A method estimation lengths with root‐mean‐square error 0.016A is presented. Wherever possible, comparisons made experiment results LCAO molecular orbital theory in approximation developed Coulson Longuet‐Higgins. The general at least as good those calculations.