摘要
In this paper several methods including MNDO, multiple scattering Xa and ab initio self-consistent-field MO theories have been used to calculate the minimum energy geometries, force constants, vibrational frequencies, and 11B quadruple coupling constants of B-O polyhedra such as [BO3], [BO4], [OB2]and [OB3]. The results are in good agreement with the experimental and calculated values so far published by other authors.
In this paper several methods including MNDO, multiple scattering Xa and ab initio self-consistent-field MO theories have been used to calculate the minimum energy geometries, force constants, vibrational frequencies, and 11B quadruple coupling constants of B-O polyhedra such as [BO3], [BO4], [OB2]and [OB3]. The results are in good agreement with the experimental and calculated values so far published by other authors.
关键词
硼酸盐矿物
分子轨道理论
分光镜
多面体
borate mineral
molecular orbital theory, one-electron property
