新力場發展的理論基礎及其應用

Theoretical Developments of New Force Field and Its Applications

黃明經(M. J. Hwang)

《化學》 52卷2期 (1994/06) Pp. 186-192

https://doi.org/10.6623/chem.1994025

摘要

本篇報告介紹一個引導第二代分子力學力場的新方法。以新方法導出的新力場含有較高次元的分子鍵結作用和偶合作用。它們的作用常數可以充分地從以量子力學方法算出的分子勢能面資料來決定。報告中比較新舊力場計算烷烴分子分子勢能面的能力，顯示這些非諧性及偶合作用能項的重要性。報告並且討論在含有官能基的分子上，新方法及新力場更顯著的卓越性。

並列摘要

In this report we describe a new method for deriving Class II molecular mechanics force fields. The resulting new force field consists of higher order diagonal terms and includes cross terms whose force constants can be well determined from fits to molecular energy surfaces calculated by ab initio methods. Comparisons with results from a conventional Class I force field of quadratic diagonal functional form show that these Class II anharmonic and coupling energy terms are required to give a much better analytical representation of alkane molecular energy surfaces. Further advantages of the new method and the Class II force field for functional groups of heteroatoms are also discussed.