The electronic structure of alkali metal oxides

被引：19

作者：

Zhuravlev, Yu. N. ^{[1
]}

Kravchenko, N. G. ^{[1
]}

Obolonskaya, O. S. ^{[1
]}

机构：

[1] Kemerovo State Univ, Kemerovo 650043, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2010年 / 4卷 / 01期

关键词：

CRYSTAL-STRUCTURE; AB-INITIO; VIBRATIONAL-SPECTRUM; LITHIUM PEROXIDE; HARTREE-FOCK; DENSITY; SODIUM; ENERGY; OXYGEN; APPROXIMATION;

D O I：

10.1134/S1990793110010045

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Crystalline phase total energies, band structures, the distributions of the total and partial densities of electron states, and atomic charges were calculated for lithium, sodium, and potassium oxides, peroxides, superoxides, and ozonides using the CRYSTAL 06 and GAMESS packages in the B3LYP parameterization. For the molecular phases, the geometry was optimized and molecular orbital energies calculated. The results obtained for metal oxides were compared with the experimental photoelectron spectroscopy data and used to analyze their formation and thermal decomposition.

引用

页码：20 / 28

页数：9

共 53 条

[11] QUANTUM-MECHANICAL CALCULATION OF THE SOLID-STATE EQUILIBRIUM MGO+ALPHA-AL2O3-REVERSIBLE-ARROW-MGAL2O4 (SPINEL) VERSUS PRESSURE [J].