碱卤离子晶体结合能及弹性常数的物理力学计算

PHYSICAL MECHANICS CALCULATIONS FOR THE COHESIVE ENERGIES AND ELASTIC CONSTANTS OF ALKALI HALIDE CRYSTALS

修正了计算原子相互作用势的Gordo on-Kim方法,利用离子的Roothaan-Hartree-Fock波函数,计算了离子晶体中离子间相互作用势,进而计算了NaCl,NaF,NaBr,KCl,KF,KBr,RbCl,RbF和RbBr离子晶体的品格常数,结合能和弹性常数, 计及离子间的色散作用后,计算结果和实验值符合的较好。

The Gordon-Kim method of calculating interatomic potentials is modified with corrections to the exchange and dispersion interactions and the interionic potentials in alkali-halide crystals are calculated based on Roothaan-Hartree-Fock ionic wavefunctions. The lattice constants, cohesive energy and elastic constants of NaCl, NaF, NaBr, KCl, KF, KBr, RbCl, RbF and RbBr are evaluated using the calculated interionic potentials. The agreementv of the present result with the experiment is good.