Gold-standard coupled-cluster study of the ground-state chromium dimer cation

被引：7

作者：

Yamada, Yurika ^{[1
]}

Hongo, Kenta ^{[2
]}

Egashira, Kazuhiro ^{[3
]}

Kita, Yukiumi ^{[1
]}

Nagashima, Umpei ^{[4
]}

Tachikawa, Masanori ^{[1
]}

机构：

[1] Yokohama City Univ, Quantum Chem Div, Kanazawa Ku, Yokohama, Kanagawa 2360027, Japan

[2] Inst Stat Math, Res & Dev Ctr Data Assimilat, Tachikawa, Tokyo 1908562, Japan

[3] Genesis Res Inst Inc, E Tokyo Lab, Ichikawa, Chiba 2720001, Japan

[4] Nanosyst Res Inst Adv Ind Sci & Technol AIST, Tsukuba, Ibaraki 3058568, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 555卷

关键词：

QUANTUM MONTE-CARLO; CR-2; ENERGIES;

D O I：

10.1016/j.cplett.2012.11.017

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：

We have first performed 'gold-standard' CCSD(T) calculations of the chromium dimer cation using a cc-pVQZ basis set in order to elucidate its electronic structures, especially for identification of its ground-state term. Our CCSD(T)/cc-pVQZ calculations have predicted that it is the highest-spin state, in contrast to a previous speculation of the lowest-spin state by density functional theory with semi-local functionals. The ground-state binding energy is found to be 1.49 eV, which reasonably agrees with the corresponding experimental value of 1.30 +/- 0.06 eV. We have also provided several spectroscopic constants for references in future theoretical and experimental works. (C) 2012 Elsevier B.V. All rights reserved.

引用

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页码：84 / 86

页数：3

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