LCAO LOCAL-SPIN-DENSITY AND X-ALPHA CALCULATIONS FOR CR-2 AND MO-2

被引：102

作者：

BAYKARA, NA

MCMASTER, BN

SALAHUB, DR

机构：

来源：

MOLECULAR PHYSICS | 1984年 / 52卷 / 04期

关键词：

D O I：

10.1080/00268978400101641

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：891 / 905

页数：15

共 47 条

[1] HARTREE-FOCK EXCHANGE ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS [J].

BECKE, AD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (06) :1915-1922

[2] LOCAL SPIN-DENSITY DESCRIPTION OF MULTIPLE METAL-METAL BONDING - MO2 AND CR-2 [J].

BERNHOLC, J ;

HOLZWARTH, NAW .

PHYSICAL REVIEW LETTERS, 1983, 50 (19) :1451-1454

[3] ELECTRONIC-STRUCTURE AND VIBRATIONAL FREQUENCY OF CR-2 [J].

BONDYBEY, VE ;

ENGLISH, JH .

CHEMICAL PHYSICS LETTERS, 1983, 94 (05) :443-447

[4] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[5] METAL-METAL BONDING IN CR-CR AND MO-MO DIMERS - ANOTHER SUCCESS OF LOCAL SPIN-DENSITY THEORY [J].

DELLEY, B ;

FREEMAN, AJ ;

ELLIS, DE .

PHYSICAL REVIEW LETTERS, 1983, 50 (07) :488-491

[6] BINDING-ENERGY AND ELECTRONIC-STRUCTURE OF SMALL COPPER PARTICLES [J].

DELLEY, B ;

ELLIS, DE ;

FREEMAN, AJ ;

BAERENDS, EJ ;

POST, D .

PHYSICAL REVIEW B, 1983, 27 (04) :2132-2144

[7] DICHROMIUM AND TRICHROMIUM [J].

DILELLA, DP ;

LIMM, W ;

LIPSON, RH ;

MOSKOVITS, M ;

TAYLOR, KV .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (11) :5263-5266

[8] 1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS [J].

DUNLAP, BI ;

CONNOLLY, JWD ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4993-4999

[9] X-ALPHA, CR-2, AND THE SYMMETRY DILEMMA [J].

DUNLAP, BI .

PHYSICAL REVIEW A, 1983, 27 (04) :2217-2219

[10] ELECTRONIC-SPECTRUM OF THE MO2 MOLECULE OBSERVED AFTER FLASH-PHOTOLYSIS OF MO(CO)6 [J].

EFREMOV, YM ;

SAMOILOVA, AN ;

KOZHUKHOVSKY, VB ;

GURVICH, LV .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1978, 73 (03) :430-440

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