MgO internuclear interactions. A theoretical study

被引：4

作者：

Jalbout, AF ^{[1
]}

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

[2] Dillard Univ, Dept Phys, New Orleans, LA 70112 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 618卷 / 1-2期

关键词：

density functional theory; G2; CBS-Q; crystal lattice; MgO;

D O I：

10.1016/S0166-1280(02)00407-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory (B3LYP) and high level ab initio (CBS-Q, CBS-QB3, G1, G2MP2, G2) calculations on MgO were carried out. In addition to these molecular dynamics simulations and Langevin dynamics calculations on the cubic MgO lattice, as well as the Mg-O time-dependent interactions were also computed. Our results suggest that the reported values for the dissociation energies of the ground state of MgO correspond to that of the Mg('S) + O(D-1) channel and not to ground state magnesium and oxygen species. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：85 / 92

页数：8

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