ADSORPTION OF NH3 ON MGO(100) - A COMPARATIVE-STUDY OF AB-INITIO AND SEMICLASSICAL CALCULATIONS

被引：42

作者：

FERRO, Y

ALLOUCHE, A

CORA, F

PISANI, C

GIRARDET, C

机构：

[1] UNIV FRANCHE COMTE, PHYS MOLEC LAB, CNRS, URA 772, F-25030 BESANCON, FRANCE

[2] FAC SCI & TECH ST JEROME, CNRS, URA 773, F-13397 MARSEILLE 20, FRANCE

[3] UNIV TURIN, DEPT INORGAN PHYS & MAT CHEM, I-10125 TURIN, ITALY

来源：

SURFACE SCIENCE | 1995年 / 325卷 / 1-2期

关键词：

AB INITIO QUANTUM CHEMICAL METHODS AND CALCULATIONS; AMMONIA; LOW INDEX SINGLE CRYSTAL SURFACES; MAGNESIUM OXIDES; PHYSICAL ADSORPTION;

D O I：

10.1016/0039-6028(94)00766-7

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：

Three ab initio approaches (i.e., molecular Hartree-Fock, periodic crystal Hartree-Fock and embedded perturbed cluster Hartree-Fock) were used to determine the adsorption site and energy of ammonia molecules on an ideal MgO(100) surface. Each approach is discussed by comparing it with previous semi-classical calculations and with data from laser-induced thermal desorption and low-energy electron diffraction experiments. It is shown that the latter two ab initio methods offer complementary information and their results are fairly consistent with the available data.

引用

页码：139 / 150

页数：12

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