ABINITIO COMPUTATIONS ON SMALL COPPER COMPOUNDS-CUO

被引：18

作者：

DENBOER, DHW

KALEVELD, EW

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1980年 / 69卷 / 02期

关键词：

D O I：

10.1016/0009-2614(80)85088-3

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：389 / 395

页数：7

共 26 条

[1] CHEMICAL BONDING AND REACTIVITY IN NICKEL-ETHENE COMPLEXES - ABINITIO MO-SCF STUDY [J].

AKERMARK, B ;

ALMEMARK, M ;

ALMLOF, J ;

BACKVALL, JE ;

ROOS, B ;

STOGARD, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) :4617-4624

[2] SPECTRUM OF CUO - ROTATIONAL ANALYSIS OF A SIGMA-2--XPI-2(I) TRANSITION [J].

APPELBLAD, O ;

LAGERQVIST, A .

CANADIAN JOURNAL OF PHYSICS, 1975, 53 (19) :2221-2231

[3] LOWEST SIGMA-5+ STATE OF FEO - AB-INITIO INVESTIGATION [J].

BAGUS, PS ;

PRESTON, HJT .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (06) :2986-3002

[4] GAUSSIAN-ORBITAL BASIS SETS FOR FIRST-ROW TRANSITION-METAL ATOMS [J].

BASCH, H ;

HORNBACK, CJ ;

MOSKOWITZ, JW .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (04) :1311-+

[5]

BOURCIER S, 1970, SELECTED SPECTROSCOP

[6] MODEL TRANSITION METAL-CARBENE SYSTEM MNCH2 [J].

BROOKS, BR ;

SCHAEFER, HF .

MOLECULAR PHYSICS, 1977, 34 (01) :193-213

[7]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[8] BINDING OF DIOXYGEN TO METAL-COMPLEXES - OXYGEN ADDUCT OF CO(ACACEN) [J].

DEDIEU, A ;

ROHMER, MM ;

VEILLARD, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (19) :5789-5800

[9] 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

[10]

HOU HSL, 1976, J CHEM PHYS, V64, P791

← 1 2 3 →