An ab initio study of TiC with the diffusion quantum Monte Carlo method

Authors
Sokolova, S Luchow, A
Citation
S. Sokolova et A. Luchow, An ab initio study of TiC with the diffusion quantum Monte Carlo method, CHEM P LETT, 320(5-6), 2000, pp. 421-424
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
320
Issue
5-6
Year of publication
2000
Pages
421 - 424
Database
ISI
SICI code
0009-2614(20000414)320:5-6<421:AAISOT>2.0.ZU;2-N
Abstract
The discovery of metallo-carbohedrenes (Met-Cars) such as the titanium carb on cluster Ti8C12 by Cuo et al. [Science 255 (192) 1411] gave rise to many questions about its structure and bonding. In a first step toward the full cluster, the Ti atom and the TiC dimer are investigated using the diffusion quantum Monte Carlo (DQMC) method. The dissociation energy and the energy splittings of low-lying states are calculated. (C) 2000 Elsevier Science B. V. All rights reserved.