An Iterative Perturbation Theory-Based Algorithm for Calculation of Diagonal Force Constants of the ν3 Modes in Quasi-Tetrahedral Systems with Low Anharmonicity

[摘要] A novel, stationary perturbation theory �? based iterative algorithm for calculation of the diagonal force constants of the ν 3 modes in tetrahedral and quasi-tetrahedral systems with low anharmonicity is developed. The diagonal...

[学科分类] 化学（综合）

[关键词] Quasi-tetrahedral molecules;diagonal force constants �? calculation of;Perturbation theory;anharmonic oscillator;sulfate impurities;...