两面角计算公式的推引

DERIVATION OF THE FORMULA FOR A DIHEDRAL ANGLE

从三斜晶系出发，应用三角函数关系导出了由键角计算两面角的公式。根据此公式，可以非常方便地利用Ｘ射线结构分析数据或Ｐｏｐｌｅ标准数据给出复杂分子中任一原子的自然坐标，大大简化了量子化学计算中分子几何构型输入数据的处理。

n this paper, we derive the formula of a dihedral angle from bond angles by using thetrigonometric function relation in triclinic system. It can gave the natural coordinates of anyatom in a complex molecule, and simplifies input data manipulations of the moleculargeometris in Quantum Chemistry calculation.