Relaxation of the Molecular Charge Distribution and the Vibrational Force Constant

摘要: The force constants are calculated from Hartree–Fock wavefunctions for the molecules N2, CO, BF (isoelectronic with 14 e−), and BeO, LiF 12 e−) by a polynomial fit of forces exerted on nuclei as function internuclear separation. magnitude constant its variation through two series interpreted in terms relaxation molecular charge distribution which accompanies displacement nuclei. It is found that covalently bound molecule relaxes such way to facilitate motion displaced In characteristics ionic binding, density localized cation opposes nuclear while anion facilitates displacement. relaxations illustrated form difference maps between extended equilibrium distributions. Such diagra...