An ab initio study of VC: A comparison of different levels of theory including density functional methods

被引：18

作者：

Maclagan, RGAR

Scuseria, GE

机构：

[1] RICE UNIV,DEPT CHEM,HOUSTON,TX 77251

[2] RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 262卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)01054-8

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：

A comparison is made of various ab initio methods, including density functional methods for the (2) Delta and (2) Sigma states of VC. The calculations confirm that the ground state of VC is the (2) Delta state. A (2) Pi state is not well described by a single configuration. The bond length in the (2) Delta state is 1.65 Angstrom, the dissociation energy 2.9 eV, and the harmonic vibrational frequency is about 733 cm(-1). The B3LYP predictions are good, but not as good as found for TiC and CrC.

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页码：87 / 90

页数：4

相关论文

共 30 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] DIVERSITY IN THE ELECTRONIC-STRUCTURES OF METALLOCARBOHEDRENES - AB-INITIO STUDY OF M(8)C(12) (M=TI, V, ZR, NB) AND TI(4)M'(4)C(12) (M'=V, ZR) [J].

BENARD, M ;

ROHMER, MM ;

POBLET, JM ;

BO, C .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (46) :16913-16924

[4] STABILITY, BONDING, AND GEOMETRIC STRUCTURE OF TI8C12, TI8N12, V8C12, AND ZR8C12 [J].

CHEN, H ;

FEYEREISEN, M ;

LONG, XP ;

FITZGERALD, G .

PHYSICAL REVIEW LETTERS, 1993, 71 (11) :1732-1735

[5]

DANCE I, 1992, J CHEM SOC CHEM COMM, V92, P1779

[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[7]

Frisch M.J., 1995, GAUSSIAN 94

[8] EXPLORING THE STABILITY, STRUCTURE, AND ELECTRONIC-PROPERTIES OF ZR, TI, V, FE, AND SI METALLOCARBOHEDRENES [J].

GRIMES, RW ;

GALE, JD .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (18) :4616-4620

[9] METALLO-CARBOHEDRENES [M8C12+ (M = V, ZR, HF, AND TI)] - A CLASS OF STABLE MOLECULAR CLUSTER IONS [J].

GUO, BC ;

WEI, S ;

PURNELL, J ;

BUZZA, S ;

CASTLEMAN, AW .

SCIENCE, 1992, 256 (5056) :515-516

[10] TI8C12+-METALLO-CARBOHEDRENES - A NEW CLASS OF MOLECULAR CLUSTERS [J].

GUO, BC ;

KERNS, KP ;

CASTLEMAN, AW .

SCIENCE, 1992, 255 (5050) :1411-1413