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PHVA在简化模型大小,提高计算效率在计算科学有重要的地位。应用PHVA方法可以求分子簇模型兴趣区的简谐频率,可以用来研究超大分子或矿物的局部振动性质,可用于化学反应动力学及同位素分馏系数计算等。这种方法的原始思想由Pacchione等(1992)提出并首先应用于表面吸附态的振动?
PHVA in simplifying the model size, improve computational efficiency has an important position in computational science. Using the PHVA method, we can find the harmonic frequency of the region of interest in the molecular cluster model. It can be used to study the local vibrational properties of super-macromolecules or minerals, and can be used for chemical reaction kinetics and isotope fractionation coefficient calculation. The original idea of this method was proposed by Pacchione et al. (1992) and first applied to surface-adsorbed vibration?