First principles investigation of chromium carbide, CrC. - Suppr | 超能文献

First principles investigation of chromium carbide, CrC.

作者信息

Kalemos Apostolos, Dunning Thom H, Mavridis Aristides

机构信息

Joint Institute for Computational Sciences, Oak Ridge National Laboratory, University of Tennessee, Oak Ridge, Tennessee 37831, USA.

出版信息

J Chem Phys. 2005 Jul 1;123(1):014302. doi: 10.1063/1.1926247.

DOI:10.1063/1.1926247

Abstract

We have investigated the electronic structure of 14 states of the experimentally unknown diatomic molecule chromium carbide, CrC, using standard multireference configuration interaction methods and high quality basis sets. We report potential curves, binding energies, and a number of spectroscopic parameters. The ground state of CrC, X 3Sigma-, displays triple-bond character with a binding energy of D(e)=89 kcal/mol and an internuclear separation of r(e)=1.63 A. The first excited state (1 5Sigma-) lies 9.2 kcal/mol higher. All the states studied are fairly ionic, featuring an electron transfer of 0.3-0.5e- from the metal atom to the carbon atom.

摘要

相似文献

1

First principles investigation of chromium carbide, CrC.

J Chem Phys. 2005 Jul 1;123(1):014302. doi: 10.1063/1.1926247.

2

First principles investigation of the electronic structure of the iron carbide cation, FeC+.

J Phys Chem A. 2005 Oct 20;109(41):9249-58. doi: 10.1021/jp040765j.

3

Ab initio study of the electronic structure of manganese carbide.

J Chem Phys. 2006 Apr 21;124(15):154308. doi: 10.1063/1.2181972.

4

Ab initio investigation of the ground and low-lying states of the diatomic fluorides TiF, VF, CrF, and MnF.

J Chem Phys. 2004 Jun 22;120(24):11500-21. doi: 10.1063/1.1738412.

5

Theoretical investigation of the ground and low-lying excited states of gallium and indium silicides, GaSi and InSi.

J Chem Phys. 2009 Dec 21;131(23):234301. doi: 10.1063/1.3271244.

6

Electronic structure of cobalt carbide, CoC.

J Phys Chem A. 2006 Jul 20;110(28):8952-62. doi: 10.1021/jp062357g.

7

All-electron first principles calculations of the ground and some low-lying excited states of BaI.

J Phys Chem A. 2007 Oct 4;111(39):10002-9. doi: 10.1021/jp0745788. Epub 2007 Sep 13.

8

Theoretical investigation of the ground and low-lying excited states of nickel carbide, NiC.

J Chem Phys. 2007 May 21;126(19):194304. doi: 10.1063/1.2723114.

9

Ab initio investigation of the electronic and geometric structure of magnesium diboride, MgB2.

J Phys Chem A. 2005 Dec 1;109(47):10663-74. doi: 10.1021/jp058172b.

10

The Sc(2) dimer revisited.

J Chem Phys. 2010 Jan 14;132(2):024309. doi: 10.1063/1.3290951.

文献AI研究员

20分钟写一篇综述，助力文献阅读效率提升50倍。

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

文档翻译

学术文献翻译模型，支持多种主流文档格式。