A theoretical study of the curves for Ta+CO interaction

被引：11

作者：

Majumdar, D

Balasubramanian, K

机构：

[1] Dept. of Chemistry and Biochemistry, Arizona State University, Tempe

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 262卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)01080-9

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：

Potential energy curves for the low-lying electronic states of the TaCO complex have been studied using the complete active space multiconfiguration self-consistent-field method followed by multireference configuration interaction calculations. The nature of chemical bond formation in the different states is discussed. We find two nearly degenerate electronic states for TaCO although at the highest level of theory, the (4) Delta state prevails.

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页码：263 / 268

页数：6

相关论文

共 29 条

[1] FACTORS DETERMINING CO ADSORPTION SITES ON PD AND PT(100) AND PT(111) SURFACES - THEORETICAL-STUDY [J].

ANDERSON, AB ;

AWAD, MK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (26) :7854-7857

[2]

ANDZELM J, 1987, PHYSICS CHEM SMALL C, V158, P867

[3] ORIENTATION OF CO ON PT(111) AND NI(111) SURFACES FROM ANGLE-RESOLVED PHOTOEMISSION [J].

APAI, G ;

WEHNER, PS ;

WILLIAMS, RS ;

STOHR, J ;

SHIRLEY, DA .

PHYSICAL REVIEW LETTERS, 1976, 37 (22) :1497-1500

[4]

BALASUBRAMANIAN K, 1986, CHEM PHYS LETT, V127, P585, DOI 10.1016/0009-2614(86)80613-3

[5] RHODIUM CARBON-MONOXIDE SURFACE-CHEMISTRY - THE INVOLVEMENT OF SURFACE HYDROXYL-GROUPS ON AL2O3 AND SIO2 SUPPORTS [J].

BASU, P ;

PANAYOTOV, D ;

YATES, JT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (07) :2074-2081

[6] SITE DISTRIBUTION STUDIES OF RH SUPPORTED ON AL2O3 - AN INFRARED STUDY OF CHEMISORBED CO [J].

CAVANAGH, RR ;

YATES, JT .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :4150-4155

[7] POTENTIAL-ENERGY SURFACES FOR RH-CO, RH-OC, IR-CO, AND IR-OC INTERACTIONS [J].

DAI, DG ;

BALASUBRAMANIAN, K .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (03) :2148-2156

[8]

Dunning T.H., 1977, METHODS ELECT STRUCT

[9] DENSITY FUNCTIONAL-STUDY OF CO CHEMISORPTION ON MODEL CLUSTERS OF RH AND PD - A COMPARATIVE-ANALYSIS OF THE SITE SELECTION [J].

GOURSOT, A ;

PAPAI, I ;

SALAHUB, DR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (19) :7452-7458

[10] HYDROGEN ADSORPTION AND ABSORPTION ON ULTRATHIN PD FILMS ON TA(110) [J].

HEITZINGER, JM ;

AVOYAN, A ;

KOEL, BE .

SURFACE SCIENCE, 1993, 294 (03) :251-264