SEMICLASSICAL FORMULATION OF MOLECULE SURFACE SCATTERING USING AN EMBEDDED DIATOMICS IN MOLECULES POTENTIAL

被引：29

作者：

BILLING, GD

机构：

[1] Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 42期

关键词：

D O I：

10.1021/j100042a009

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：

The embedded diatomics in molecules method for obtaining the potential. energy surface for molecule surface reactions has been introduced in a semiclassical treatment of the dynamics. This treatment includes phonon as well as electron-hole pair excitation.

引用

收藏

页码：15378 / 15386

页数：9

相关论文

共 25 条

[1] DISSOCIATIVE CHEMISORPTION OF N-2 ON RHENIUM - DYNAMICS AT LOW IMPACT ENERGIES [J].

BILLING, GD ;

GULDBERG, A ;

HENRIKSEN, NE ;

HANSEN, FY .

CHEMICAL PHYSICS, 1990, 147 (01) :1-11

[2] SEMICLASSICAL THEORY FOR ATOM-SURFACE SCATTERING - CALCULATIONS ON AR+W(110) [J].

BILLING, GD .

CHEMICAL PHYSICS, 1983, 74 (02) :143-152

[3] THE DYNAMICS OF MOLECULE SURFACE INTERACTION [J].

BILLING, GD .

COMPUTER PHYSICS REPORTS, 1990, 12 (06) :383-450

[4] ELECTRON-HOLE PAIR VERSUS PHONON EXCITATION IN MOLECULE SURFACE COLLISIONS [J].

BILLING, GD .

CHEMICAL PHYSICS, 1987, 116 (02) :269-282

[5] ON A SEMI-CLASSICAL APPROACH TO ENERGY-TRANSFER BY ATOM MOLECULE SURFACE COLLISIONS [J].

BILLING, GD .

CHEMICAL PHYSICS, 1982, 70 (03) :223-239

[6] SEMICLASSICAL MULTIDIMENSIONAL STUDY OF THE INELASTIC AND REACTIVE INTERACTION OF D(2)(V, J) WITH A NONRIGID CU(111) SURFACE [J].

BILLING, GD ;

CACCIATORE, M .

FARADAY DISCUSSIONS, 1993, 96 :33-41

[7]

BILLING GD, 1984, COMPUT PHYS REV

[8]

BILLING GD, 1990, SURF SCI, V232, P35

[9]

CLEMENTI E, 1974, ATOM DATA NUCL DATA, V4, P177

[10] A FINITE TEMPERATURE THEORY OF ROTATIONALLY INELASTIC DIFFRACTION - H2, HD, AND D2 ON CU(100) [J].

CRUZ, AJ ;

JACKSON, B .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (08) :4985-4993