中文摘要：

基于复杂晶体化学键的介电理论,提出了晶体的化学键参数、硬度、同质异能位移和非线性光学系数等物理量的计算方法。这些方法建立起了化学键与各宏观性质之间的定量关系,并适用于多种类型物质的计算。

英文摘要：

Based on the dielectric theory of chemical bond in crystals,the calculation methods for bond parameters,hardness,isomer shifts and nonlinear optical coefficients of crystals are proposed.These methods establish a link between chemical bond and macroscopic properties,and offer the advantage of applicability to a broad class of materials.