THE NI-CO BINDING-ENERGY IN NI(CO) 1-4 - A THEORETICAL INVESTIGATION

被引：45

作者：

BLOMBERG, MRA ^{[1
]}

BRANDEMARK, UB ^{[1
]}

SIEGBAHN, PEM ^{[1
]}

WENNERBERG, J ^{[1
]}

BAUSCHLICHER, CW ^{[1
]}

机构：

[1] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1988年 / 110卷 / 20期

关键词：

D O I：

10.1021/ja00228a008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：6650 / 6655

页数：6

共 26 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[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 1A1-3B1 SEPARATION IN CH2 AND SIH2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (01) :387-391

[4] HOW IMPORTANT IS CORRELATION IN THE DESCRIPTION OF THE NI-H2O INTERACTION [J].

BAUSCHLICHER, CW .

CHEMICAL PHYSICS LETTERS, 1987, 142 (1-2) :71-75

[5] TRANSITION-METAL LIGAND BONDING .2. [J].

BAUSCHLICHER, CW .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (01) :260-267

[6] DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529

[7] THE VIBRATIONAL FREQUENCIES, THE DISSOCIATION-ENERGY, AND THE ELECTRON-AFFINITY OF NICKEL CARBONYL [J].

BLOMBERG, M ;

BRANDEMARK, U ;

JOHANSSON, J ;

SIEGBAHN, P ;

WENNERBERG, J .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (07) :4324-4333

[8] 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

[9] ABINITIO SCF STUDY OF THE VIBRATIONAL-SPECTRA OF NICKEL CARBONYLS NI(CO)N, N= 1-4 [J].

CARSKY, P ;

DEDIEU, A .

CHEMICAL PHYSICS, 1986, 103 (2-3) :265-275

[10] A MODIFIED COUPLED PAIR FUNCTIONAL-APPROACH [J].

CHONG, DP ;

LANGHOFF, SR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5606-5610

← 1 2 3 →