Cohesive properties of alkali halides

被引：40

作者：

Doll, K ^{[1
]}

Stoll, H ^{[1
]}

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70550 STUTTGART,GERMANY

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.56.10121

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We calculate cohesive properties of LIF, NaF, KF, LiCl, NaCl, and KCl with ab initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve cohesive energies, lattice constants, and bulk moduli. After inclusion of correlations, we recover 95-98% of the total cohesive energies. The lattice constants deviate from experiment by at most 1.1%, bulk moduli by at most 8%. We also find good agreement for spectroscopic properties of the corresponding diatomic molecules. [S0163-1829(97)00239-7].

引用

页码：10121 / 10127

页数：7

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