A theoretical prediction on intermolecular monoelectron dihydrogen bond H···e···H in the cluster anion (FH)2{e}(HF)2

Xi Yun Hao; Zhi Ru Li; Di Wu; Yi Wang; Ze Sheng Li; Chia Chung Sun

doi:10.1063/1.1523907

A theoretical prediction on intermolecular monoelectron dihydrogen bond H···e···H in the cluster anion (FH)₂{e}(HF)₂

Xi Yun Hao^*
, Zhi Ru Li
, Di Wu
, Yi Wang
, Ze Sheng Li
, Chia Chung Sun

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

35 引用（Scopus）

摘要

The geometrical characteristics of the cluster (FH)₂{e}(HF)₂ were studied. Calculations of geometric optimizations, vibrational frequencies were performed at the second-order Møller-Plesset perturbation theory (MP2) level. Calculations of the vertical electron detachment energy (VDE) and the bonding energy of the monoelectron dihydrogen bond (H···e···H) were carried out at the CCSD(T) level, and the counterpoise procedure was employed to remove basis-set superposition error (BSSE). Overall, significant results were obtained.

源语言	英语
页（从-至）	83-86
页数	4
期刊	Journal of Chemical Physics
卷	118
期	1
DOI	https://doi.org/10.1063/1.1523907
出版状态	已出版 - 1 1月 2003
已对外发布	是

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abstract = "The geometrical characteristics of the cluster (FH)2\{e\}(HF)2 were studied. Calculations of geometric optimizations, vibrational frequencies were performed at the second-order M{\o}ller-Plesset perturbation theory (MP2) level. Calculations of the vertical electron detachment energy (VDE) and the bonding energy of the monoelectron dihydrogen bond (H···e···H) were carried out at the CCSD(T) level, and the counterpoise procedure was employed to remove basis-set superposition error (BSSE). Overall, significant results were obtained.",

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T1 - A theoretical prediction on intermolecular monoelectron dihydrogen bond H···e···H in the cluster anion (FH)2{e}(HF)2

AU - Hao, Xi Yun

AU - Li, Zhi Ru

AU - Wu, Di

AU - Wang, Yi

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2003/1/1

Y1 - 2003/1/1

N2 - The geometrical characteristics of the cluster (FH)2{e}(HF)2 were studied. Calculations of geometric optimizations, vibrational frequencies were performed at the second-order Møller-Plesset perturbation theory (MP2) level. Calculations of the vertical electron detachment energy (VDE) and the bonding energy of the monoelectron dihydrogen bond (H···e···H) were carried out at the CCSD(T) level, and the counterpoise procedure was employed to remove basis-set superposition error (BSSE). Overall, significant results were obtained.

AB - The geometrical characteristics of the cluster (FH)2{e}(HF)2 were studied. Calculations of geometric optimizations, vibrational frequencies were performed at the second-order Møller-Plesset perturbation theory (MP2) level. Calculations of the vertical electron detachment energy (VDE) and the bonding energy of the monoelectron dihydrogen bond (H···e···H) were carried out at the CCSD(T) level, and the counterpoise procedure was employed to remove basis-set superposition error (BSSE). Overall, significant results were obtained.

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JF - Journal of Chemical Physics

IS - 1

ER -

A theoretical prediction on intermolecular monoelectron dihydrogen bond H···e···H in the cluster anion (FH)2{e}(HF)2

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A theoretical prediction on intermolecular monoelectron dihydrogen bond H···e···H in the cluster anion (FH)₂{e}(HF)₂