ON THE BONDING IN TRANSITION-METAL COMPOUNDS - A COMPARISON OF LDF AND HF RESULTS FOR NI(CO)4

被引:25
作者
JORG, H
ROSCH, N
机构
关键词
D O I
10.1016/0009-2614(85)85619-0
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
引用
收藏
页码:359 / 362
页数:4
相关论文
共 31 条
[1]  
BAERENDS EJ, 1984, LOCAL DENSITY APPROX
[2]   THE METAL-CARBONYL BOND IN NI(CO)4 AND FE(CO)5 - A CLEAR-CUT ANALYSIS [J].
BAUSCHLICHER, CW ;
BAGUS, PS .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) :5889-5898
[3]   LCAO LOCAL-SPIN-DENSITY AND X-ALPHA CALCULATIONS FOR CR-2 AND MO-2 [J].
BAYKARA, NA ;
MCMASTER, BN ;
SALAHUB, DR .
MOLECULAR PHYSICS, 1984, 52 (04) :891-905
[4]   INTERACTION BETWEEN NICKEL AND THE LIGAND GROUPS CARBONYL, WATER, AND PHOSPHINE [J].
BLOMBERG, MRA ;
BRANDEMARK, UB ;
SIEGBAHN, PEM ;
MATHISEN, KB ;
KARLSTROM, G .
JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (11) :2171-2180
[5]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[6]  
CORLISS C, 1981, J PHYS CHEM REF DATA, V10, P197, DOI 10.1063/1.555638
[7]   1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4993-4999
[8]   SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402
[9]   NI(CO)4 - A TEST OF THE HARTREE-FOCK APPROXIMATION FOR TRANSITION-METAL COMPOUNDS [J].
FAEGRI, K ;
ALMLOF, J .
CHEMICAL PHYSICS LETTERS, 1984, 107 (02) :121-124
[10]   NICKEL TETRACARBONYL, NI(CO)4 .1. MOLECULAR-STRUCTURE BY GASEOUS ELECTRON-DIFFRACTION .2. REFINEMENT OF QUADRATIC FORCE-FIELD [J].
HEDBERG, L ;
IIJIMA, T ;
HEDBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (07) :3224-3229