BONDING AND BACK-BONDING IN NICO - A MCSCF STUDY

被引：58

作者：

BAGUS, PS ^{[1
]}

ROOS, BO ^{[1
]}

机构：

[1] CHEM CTR,DEPT PHYS CHEM 2,S-22007 LUND,SWEDEN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1981年 / 75卷 / 12期

关键词：

D O I：

10.1063/1.442053

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：5961 / 5962

页数：2

共 10 条

[1] BONDING AND PHOTOEMISSION OF CHEMISORBED MOLECULES - MOLECULAR-ORBITAL CLUSTER MODEL-THEORY [J].

BAGUS, PS ;

HERMANN, K ;

SEEL, M .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1981, 18 (02) :435-452

[2] SATELLITE STRUCTURE OF THE CORE LEVEL SPECTRUM OF CO ADSORBED ON NICKEL SURFACES - MODEL STUDIES [J].

BAGUS, PS ;

HERMANN, K .

SURFACE SCIENCE, 1979, 89 (1-3) :588-595

[3] ANALYSIS OF ENERGY-LEVEL SHIFTS IN PHOTOEMISSION SPECTRA OF ADSORBED MOLECULES - CO ON NI [J].

BAGUS, PS ;

HERMANN, K .

SOLID STATE COMMUNICATIONS, 1976, 20 (01) :5-8

[4] INTERPRETATION OF PHOTOELECTRON-SPECTRUM OF CO CHEMISORBED ON NI [J].

CEDERBAUM, LS ;

DOMCKE, W ;

NIESSEN, WV ;

BRENIG, W .

ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1975, 21 (04) :381-388

[5] BINDING AND ENERGY-LEVEL SHIFTS OF CARBON-MONOXIDE ADSORBED ON NICKEL - MODEL STUDIES [J].

HERMANN, K ;

BAGUS, PS .

PHYSICAL REVIEW B, 1977, 16 (10) :4195-4208

[6]

Herzberg G., 1979, MOL SPECTRA MOL STRU, VIV

[7] THE CRYSTAL STRUCTURE OF NICKEL CARBONYL, NI(CO)4 [J].

LADELL, J ;

POST, B ;

FANKUCHEN, I .

ACTA CRYSTALLOGRAPHICA, 1952, 5 (06) :795-800

[8] A COMPLETE ACTIVE SPACE SCF METHOD (CASSCF) USING A DENSITY-MATRIX FORMULATED SUPER-CI APPROACH [J].

ROOS, BO ;

TAYLOR, PR ;

SIEGBAHN, PEM .

CHEMICAL PHYSICS, 1980, 48 (02) :157-173

[9] THE COMPLETE ACTIVE SPACE SCF (CASSCF) METHOD IN A NEWTON-RAPHSON FORMULATION WITH APPLICATION TO THE HNO MOLECULE [J].

SIEGBAHN, PEM ;

ALMLOF, J ;

HEIBERG, A ;

ROOS, BO .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (04) :2384-2396

[10] GENERALIZED VALENCE BOND DESCRIPTION OF LOW-LYING STATES OF NICO [J].

WALCH, SP ;

GODDARD, WA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (25) :7908-7917

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