Electronic states and potential energy surfaces of rhodium carbide (RhC)

被引：33

作者：

Tan, H ^{[1
]}

Liao, MZ

Balasubramanian, K

机构：

[1] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA

[2] Tsing Hua Univ, Dept Chem, Beijing 100084, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 280卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(97)01196-2

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 and spectroscopic constants of 23 electronic states of the rhodium carbide (RhC) have been studied using the complete-active-space multi-configuration self-consistent field (CASMCSCF) followed by first-order configuration interaction (FOCI) calculations. Multi-reference singles + doubles configuration interaction (MRSDCI) were used to determine the properties of low-lying electronic states. The nature of chemical bond formation in different states is discussed in terms of their wave function and Mulliken populations. (C) 1997 Elsevier Science B.V.

引用

页码：423 / 429

页数：7

共 22 条

[1] Carbon-fluorine and -hydrogen bond activation and carbon-carbon bond formation in eta(5)-pentamethylcyclopentadienyl-rhodium and -iridium phosphine complexes; Crystal structures of [M(eta(5)-C(5)Me(5))Cl{(C6F5)(2)PCH2CH2P-(C6F5)(2)}](BF4-)-B-+ (M=Rh or Ir)
Atherton, MJ
Fawcett, J
Holloway, JH
Hope, EG
Karacar, A
Russell, DR
Saunders, GC
[J]. JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1996, (15): : 3215 - 3220
[2] BALASUBRAMANIAN K, 1986, CHEM PHYS LETT, V127, P585, DOI 10.1016/0009-2614(86)80613-3
[3] CORDATOS H, 1995, APPL CATA B ENV, V240, P485
[4] THE POSITIVE EFFECT OF HYDROGEN ON THE REACTION OF NITRIC-OXIDE WITH CARBON-MONOXIDE OVER PLATINUM AND RHODIUM CATALYSTS
DUMPELMANN, R
CANT, NW
TRIMM, DL
[J]. CATALYSIS LETTERS, 1995, 32 (3-4) : 357 - 369
[5] Dunning T.H., 1977, METHODS ELECT STRUCT
[6] GARCIAGRANDA S, 1994, J CHEM SOC DA, V4, P539
[7] CO2 activation .7. Formation of the catalytically active intermediate in the hydrogenation of carbon dioxide to formic acid using the [{(COD)Rh(mu-H)}(4)]/Ph(2)P(CH2)(4)PPh(2) catalyst: First direct observation of hydride migration from rhodium to coordinated 1,5-cyclooctadiene
Gassner, F
Dinjus, E
Gorls, H
Leitner, W
[J]. ORGANOMETALLICS, 1996, 15 (08) : 2078 - 2082
[8] Huber KP, 1979, MOL SPECTRA MOL STRU, DOI [10.1007/978-1-4757-0961-2_2, DOI 10.1007/978-1-4757-0961-2_2]
[9] Selective rhodium-catalyzed insertion of carbon monoxide into the nitrogen-oxygen bond of isoxazolidines. New reduction, migration, and rearrangement reactions catalyzed by iridium complexes
Khumtaveeporn, K
Alper, H
[J]. JOURNAL OF ORGANIC CHEMISTRY, 1995, 60 (25) : 8142 - 8147
[10] ACTIVATION OF CARBON-DIOXIDE .4. RHODIUM-CATALYZES HYDROGENATION OF CARBON-DIOXIDE TO FORMIC-ACID
LEITNER, W
DINJUS, E
GASSNER, F
[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1994, 475 (1-2) : 257 - 266

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