AN AB-INITIO STUDY OF CUCO

被引：56

作者：

BAUSCHLICHER, CW

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 02期

关键词：

D O I：

10.1063/1.466651

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：

Modified coupled-pair functional (MCPF) calculations and coupled cluster singles and doubles calculations, which include a perturbational estimate of the connected triples [CCSD(T)], yield a bent structure for CuCO, thus, supporting the prediction of a nonlinear structure based on density functional (DF) calculations. Our best estimate for the:binding energy is 4.9 +/- 1.4 kcal/mol; this is in better agreement with experiment (6.0 +/- 1.2 kcal/mol) than the DF approach which yields a value (19.6 kcal/mol) significantly larger than experiment.

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页码：1215 / 1218

页数：4

相关论文

共 30 条

[11] A SPECTROSCOPIC STUDY OF THE REACTION OF CU ATOMS WITH CO IN A ROTATING CRYOSTAT - EVIDENCE FOR THE FORMATION OF CUCO, CU(CO)3, AND CU2(CO)6 [J].

CHENIER, JHB ;

HAMPSON, CA ;

HOWARD, JA ;

MILE, B .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (01) :114-117

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

CHONG, DP ;

LANGHOFF, SR .

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

[13] PREPARATION AND IDENTIFICATION OF INTERMEDIATE CARBONYLS OF NICKEL AND TANTALUM BY MATRIX ISOLATION [J].

DEKOCK, RL .

INORGANIC CHEMISTRY, 1971, 10 (06) :1205-&

[14] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[15] THEORETICAL-STUDY OF LINEAR AND BENT CRCO, NICO, AND CUCO [J].

FOURNIER, R .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (10) :8041-8050

[16]

FRISCH J, 1990, GAUSSIAN 90

[17] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].

HAY, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384

[18] BINARY COPPER CARBONYLS - SYNTHESIS AND CHARACTERIZATION OF CU(CO)3, CU(CO)2, CUCO, AND CU2(CO)6 [J].

HUBER, H ;

KUNDIG, EP ;

MOSKOVITS, M ;

OZIN, GA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (08) :2097-2106

[19]

Huber K. P., 1979, MOL SPECTRA MOL STRU

[20] COPPER CARBONYLS, CU(CO) AND CU(CO)3 - MATRIX-ISOLATION ELECTRON-SPIN-RESONANCE STUDY [J].

KASAI, PH ;

JONES, PM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (04) :813-818