HOW IMPORTANT IS CORRELATION IN THE DESCRIPTION OF THE NI-H2O INTERACTION

被引:43
作者
BAUSCHLICHER, CW
机构
关键词
D O I
10.1016/0009-2614(87)87252-4
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:71 / 75
页数:5
相关论文
共 21 条
[1]   THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS [J].
AHLRICHS, R ;
TAYLOR, PR .
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) :315-324
[2]   GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].
ALMLOF, J ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077
[3]   ON THE NATURE OF THE BONDING OF LONE PAIR LIGANDS TO A TRANSITION-METAL [J].
BAGUS, PS ;
HERMANN, K ;
BAUSCHLICHER, CW .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :1966-1974
[4]   H2O/NI(100) AND NH3/NI(100) - A COMPUTATIONAL APPROACH [J].
BAUSCHLICHER, CW .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (06) :3129-3133
[5]   TRANSITION-METAL LIGAND BONDING .2. [J].
BAUSCHLICHER, CW .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (01) :260-267
[6]   THE BINDING IN NEUTRAL TRANSITION-METAL WATER COMPLEXES [J].
BLOMBERG, MRA ;
BRANDEMARK, UB ;
SIEGBAHN, PEM .
CHEMICAL PHYSICS LETTERS, 1986, 126 (3-4) :317-324
[7]   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
[8]   DIPOLE-MOMENT OF WATER FROM STARK MEASUREMENTS OF H2O, HDO, AND D2O [J].
CLOUGH, SA ;
BEERS, Y ;
KLEIN, GP ;
ROTHMAN, LS .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (05) :2254-2259
[9]   THEORETICAL INVESTIGATION OF LI AND BE ATOM COMPLEXES WITH H2O [J].
CURTISS, LA ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (09) :4230-4235
[10]   ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES USING NEAR HARTREE-FOCK LIMIT BASIS-SETS [J].
FELLER, D ;
BOYLE, CM ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (06) :3424-3440