Theoretical investigation of scandium carbide, ScC

被引：46

作者：

Kalemos, A

Mavridis, A

Harrison, JF

机构：

[1] Natl & Kapodistrian Univ Athens, Dept Chem, Chem Phys Lab, Zografos 15710, Athens, Greece

[2] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA

[3] Michigan State Univ, Ctr Fundamental Mat Res, E Lansing, MI 48824 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 04期

关键词：

D O I：

10.1021/jp003031p

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：

The electronic structure of the diatomic carbide ScC has been investigated by ab initio multireference methods in conjunction with large basis sets. The ground state has been determined to be of (2)Pi symmetry with D-e = 65.5 kcal/mol and R-e = 1.988 Angstrom. Eight more states have been examined within an energy range of about 1 eV, with the first excited state ((4)Pi) being 1.2 kcal/mol higher.

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页码：755 / 759

页数：5

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