Cohesive properties of alkali halides

Article

关键词: QUANTUM MONTE-CARLO;    CORRELATED MOLECULAR CALCULATIONS;    DENSITY FUNCTIONAL FORMALISM;    GAUSSIAN-BASIS SETS;    CORRELATION-ENERGY;    STRUCTURAL-PROPERTIES;    WAVE-FUNCTIONS;    AB-INITIO;    PERIODIC-SYSTEMS;    IONIC-CRYSTALS;   

DOI  :  10.1103/PhysRevB.56.10121

来源: SCIE

【 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].

【 授权许可】

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