APPROXIMATE DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL IN MOLECULAR ENERGETICS AND DYNAMICS

被引：2359
作者：
ZIEGLER, T
机构：
[1] Department of Chemistry, University of Calgary, Calgary, Alberta
来源：
CHEMICAL REVIEWS | 1991年 / 91卷 / 05期
关键词：
D O I：
10.1021/cr00005a001
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
[No abstract available]
引用
收藏
页码：651 / 667
页数：17
相关论文
共 250 条
[1]   MODEL POTENTIAL CALCULATIONS FOR 2ND-ROW TRANSITION-METAL MOLECULES WITHIN THE LOCAL-SPIN-DENSITY METHOD [J].
ANDZELM, J ;
RADZIO, E ;
SALAHUB, DR .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (09) :4573-4580
[2]  
ANDZELM J, 1991, DENSITY FUNCTIONAL METHODS IN CHEMISTRY, P155
[3]   CHEMISORPTION OF CO ON PD(100) - AN LCGTO-LSD CLUSTER STUDY [J].
ANDZELM, J ;
SALAHUB, DR .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (05) :1091-1104
[4]  
ANDZELM J, 1989, ACS SYM SER, V394, P229
[5]  
[Anonymous], 1986, AB INITIO MOL ORBITA
[6]   A THEORETICAL-STUDY OF HYDRIDOCOBALT CARBONYLS .2. INTERDEPENDENCE OF GEOMETRY AND ELECTRONIC-STRUCTURE [J].
ANTOLOVIC, D ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (08) :4967-4978
[7]   1ST PRINCIPLES INVESTIGATION ON THE VALIDITY OF THE PEIERLS MECHANISM FOR THE DIMERIZATION ENERGY OF TRANSPOLYACETYLENE [J].
ASHKENAZI, J ;
PICKETT, WE ;
KLEIN, BM ;
KRAKAUER, H ;
WANG, CS .
SYNTHETIC METALS, 1987, 21 (03) :301-304
[8]   ORBITAL FORCES IN THE DENSITY-FUNCTIONAL FORMALISM - APPLICATION TO THE COPPER DIMER [J].
AVERILL, FW ;
PAINTER, GS .
PHYSICAL REVIEW B, 1985, 32 (04) :2141-2148
[9]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[10]  
Baerends E. J., 1984, Local Density Approximations in Quantum Chemistry and Solid State Physics. Proceedings of a Symposium on Local Density Approximations in Quantum Chemistry and Solid State Theory, P415
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