A CASSCF-CI STUDY OF THE COORDINATION OF ETHYLENE WITH IRON

被引：10

作者：

WIDMARK, PO

ROOS, BO

机构：

来源：

THEORETICA CHIMICA ACTA | 1989年 / 76卷 / 01期

关键词：

D O I：

10.1007/BF00526337

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

页码：33 / 46

页数：14

共 28 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 FE-CO MOLECULE [J].

BARBIER, C ;

BERTHIER, G ;

DAOUDI, A ;

SUARD, M .

THEORETICA CHIMICA ACTA, 1988, 73 (5-6) :419-423

[4] THE NATURE OF THE BONDING IN FECO,NICO, AND CUCO [J].

BAUSCHLICHER, CW ;

BAGUS, PS ;

NELIN, CJ ;

ROOS, BO .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (01) :354-364

[5] ON THE SIMILARITY AND DIFFERENCES FOR N-2 AND CO ON NI [J].

BAUSCHLICHER, CW .

CHEMICAL PHYSICS LETTERS, 1985, 115 (4-5) :387-391

[6] THE BONDING IN FEN2, FECO, AND FE2N2 - MODEL SYSTEMS FOR SIDE-ON BONDING OF CO AND N-2 [J].

BAUSCHLICHER, CW ;

PETTERSSON, LGM ;

SIEGBAHN, PEM .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (04) :2129-2137

[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] SINGLET AND TRIPLET ENERGY SURFACES OF NIH2 [J].

BLOMBERG, MRA ;

SIEGBAHN, PEM .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (09) :5682-5692

[9] OLEFIN CO-ORDINATION COMPOUNDS .3. INFRA-RED SPECTRA AND STRUCTURE - ATTEMPTED PREPARATION OF ACETYLENE COMPLEXES [J].

CHATT, J ;

DUNCANSON, LA .

JOURNAL OF THE CHEMICAL SOCIETY, 1953, (OCT) :2939-2947

[10]

Davidson E.R., 1974, WORLD QUANTUM CHEM

← 1 2 3 →