The low-lying states of the scandium dimer

被引：35

作者：

Camacho, Cristopher ^{[1
,2
]}

Witek, Henryk A. ^{[1
,2
]}

Cimiraglia, Renzo ^{[3
]}

机构：

[1] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan

[2] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan

[3] Univ Ferrara, Dipartimento Chim, I-44100 Ferrara, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 24期

关键词：

MULTIREFERENCE PERTURBATION-THEORY; TRANSITION-METAL DIMERS; DENSITY-FUNCTIONAL THEORY; GROUND-STATE; AB-INITIO; ELECTRONIC-STRUCTURE; DISSOCIATION-ENERGY; DIATOMIC-MOLECULES; C-66; FULLERENE; SC-2;

D O I：

10.1063/1.3442374

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 systematic investigation of low-lying states of Sc(2) using multireference perturbation theory (NEVPT2 and NEVPT3) indicates that the ground state of this system is 5 Sigma(u) with r(e)= 2.611 angstrom, w(e)= 241.8 cm(-1), and De= 1.78 eV. This state is closely followed by other low-lying states of Sc(2): (3)Sigma(u)-, (5)Delta(u), (3)Pi(g), (1)Pi(g), and (1)Sigma(u)-. Our energy ordering of the (5)Sigma(u)- and (3)Sigma(u)- states confirms the recent MRCI results of Kalemos et al. [J. Chem. Phys. 132, 024309 (2010)] and is at variance with the earlier diffusion Monte Carlo predictions of Matxain et al. [J. Chem. Phys. 128, 194315 (2008)]. An excellent agreement between the second-and third-order NEVPT results and between the computed and experimental values of omega(e) (241.8 versus 238.9 cm(-1)) for the (5)Sigma(u)- state suggests high accuracy of our predictions. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3442374]

引用

页数：9

共 75 条

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