The adiabatic electron affinities (EAs) for the heteroatomic molecule SO4: An MP2/CBS study

Wenxu Zheng; Kai-Chung Lau; Ning-Bew Wong; Wai-Kee Li

doi:10.1016/j.cplett.2008.11.026

The adiabatic electron affinities (EAs) for the heteroatomic molecule SO₄: An MP2/CBS study

Wenxu Zheng
, Kai-Chung Lau
, Ning-Bew Wong
, Wai-Kee Li

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

6 Citations (Scopus)

Abstract

An MP2/CBS approach has been proposed to calculate the adiabatic electron affinities (EAs) for the heteroatomic molecule SO₄. The method involves the approximation to the complete basis set (CBS) limit at the MP2 level. The zero-point vibrational energy correction, the diagonal Born-Oppenheimer correction, and the scalar relativistic effect correction have been also made in the calculations. The present MP2/CBS predictions are found to be in good accord with the available experimental values. © 2008 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	402-406
Journal	Chemical Physics Letters
Volume	467
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2008.11.026
Publication status	Published - 5 Jan 2009

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title = "The adiabatic electron affinities (EAs) for the heteroatomic molecule SO4: An MP2/CBS study",

abstract = "An MP2/CBS approach has been proposed to calculate the adiabatic electron affinities (EAs) for the heteroatomic molecule SO4. The method involves the approximation to the complete basis set (CBS) limit at the MP2 level. The zero-point vibrational energy correction, the diagonal Born-Oppenheimer correction, and the scalar relativistic effect correction have been also made in the calculations. The present MP2/CBS predictions are found to be in good accord with the available experimental values. {\textcopyright} 2008 Elsevier B.V. All rights reserved.",

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T1 - The adiabatic electron affinities (EAs) for the heteroatomic molecule SO4

T2 - An MP2/CBS study

AU - Zheng, Wenxu

AU - Lau, Kai-Chung

AU - Wong, Ning-Bew

AU - Li, Wai-Kee

PY - 2009/1/5

Y1 - 2009/1/5

N2 - An MP2/CBS approach has been proposed to calculate the adiabatic electron affinities (EAs) for the heteroatomic molecule SO4. The method involves the approximation to the complete basis set (CBS) limit at the MP2 level. The zero-point vibrational energy correction, the diagonal Born-Oppenheimer correction, and the scalar relativistic effect correction have been also made in the calculations. The present MP2/CBS predictions are found to be in good accord with the available experimental values. © 2008 Elsevier B.V. All rights reserved.

AB - An MP2/CBS approach has been proposed to calculate the adiabatic electron affinities (EAs) for the heteroatomic molecule SO4. The method involves the approximation to the complete basis set (CBS) limit at the MP2 level. The zero-point vibrational energy correction, the diagonal Born-Oppenheimer correction, and the scalar relativistic effect correction have been also made in the calculations. The present MP2/CBS predictions are found to be in good accord with the available experimental values. © 2008 Elsevier B.V. All rights reserved.

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U2 - 10.1016/j.cplett.2008.11.026

DO - 10.1016/j.cplett.2008.11.026

M3 - RGC 21 - Publication in refereed journal

SN - 0009-2614

VL - 467

SP - 402

EP - 406

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -