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Mean dipole moment derivatives, atomic anisotropies, and effective charges of diatomic hydrides

1978; American Institute of Physics; Volume: 68; Issue: 3 Linguagem: Inglês

10.1063/1.435823

1520-9032

Roy E. Bruns, Richard E. Brown,

Ammonia Synthesis and Nitrogen Reduction

Mean dipole moment derivatives, atomic anisotropies, and effective charges for the first and second row diatomic hydride molecules have been calculated from the theoretical CEPA values of the equilibrium dipole moment, dipole moment derivative, and internuclear distance reported by Meyer and Rosmus. The behavior of these values as a function of atomic number, both across and down the periodic table, is extensively analyzed. The theoretical values are compared with those obtained from experiment. The ratio of the equilibrium dipole moment to the internuclear distance and the dipole moment derivative show linear dependencies on the atomic number for the Group III through Group VII first and second row diatomic hydrides. This information is used to estimate these quantities for the metal diatomic hydrides of the third and fourth row.