Theoretical study of the potential energy curves and spectroscopic constants of TaC and TaC+

被引：33

作者：

Majumdar, D ^{[1
]}

Balasubramanian, K ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 284卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(97)01197-4

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 various low-lying electronic states of TaC and TaC+ have been studied using the complete active space multiconfiguration self-consistent field method (CASMCSCF) followed by first-order and restricted second-order configuration (FOCI, SOCI) interaction calculations. The effect of spin-orbit interactions has been studied using the relativistic configuration interaction method. The ground state of TaC has been found to be (2) Sigma(+) whereas two nearly degenerate states ((1) Sigma(+), (3) Sigma(+)) are found as candidates for the ground state of TaC+. Inclusion of spin-orbit effect yields a state 1/2 as the ground state of TaC, while in case of TaC+ 1 and 0(-) states are very close in energy. (C) 1998 Published by Elsevier Science B.V.

引用

页码：273 / 280

页数：8

共 27 条

[11] Heat capacity of niobium and tantalum carbides NbCy and TaCy in disordered and ordered states below 300K [J].

Gusev, AI ;

Rempel, AA ;

Lipatnikov, VN .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1996, 194 (02) :467-482

[12] DETERMINATION OF CARBIDE, CARBYNE, AND CARBENE BOND-ENERGIES BY GAS-PHASE PHOTODISSOCIATION OF RHCH2+, NBCH2+, AND LACH2+ [J].

HETTICH, RL ;

FREISER, BS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (12) :3543-3548

[13]

KOHL FJ, 1974, HIGH TEMP SCI, V6, P284

[14]

LENGSFIELD B, MAJOR AUTHORS ALCHEM

[15] A theoretical study of the curves for Ta+CO interaction [J].

Majumdar, D ;

Balasubramanian, K .

CHEMICAL PHYSICS LETTERS, 1996, 262 (3-4) :263-268

[16] ION-MOLECULE REACTION STUDIES OF MASS SELECTED CARBON CLUSTER IONS FORMED BY LASER VAPORIZATION [J].

MCELVANY, SW ;

CREASY, WR ;

OKEEFE, A .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (01) :632-633

[17] PRODUCTION AND FRAGMENTATION OF TANTALUM CARBIDE CLUSTER IONS [J].

MCELVANY, SW ;

CASSADY, CJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (05) :2057-2062

[18]

MOORE CE, 1971, TABLES ATOMIC ENERGY

[19]

PACIOS LF, 1985, J CHEM PHYS, V82, P2664, DOI 10.1063/1.448263

[20] INVESTIGATIONS OF SMALL CARBON CLUSTER ION STRUCTURES BY REACTIONS WITH HCN [J].

PARENT, DC ;

MCELVANY, SW .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (07) :2393-2401

← 1 2 3 →