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

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

35 Citations (Scopus)

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 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.

Original language	English
Pages (from-to)	83-86
Number of pages	4
Journal	Journal of Chemical Physics
Volume	118
Issue number	1
DOIs	https://doi.org/10.1063/1.1523907
Publication status	Published - 1 Jan 2003
Externally published	Yes

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Hao, X. Y., Li, Z. R., Wu, D., Wang, Y., Li, Z. S., & Sun, C. C. (2003). A theoretical prediction on intermolecular monoelectron dihydrogen bond H···e···H in the cluster anion (FH)₂{e}(HF)₂. Journal of Chemical Physics, 118(1), 83-86. https://doi.org/10.1063/1.1523907

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AU - Wang, Yi

AU - Li, Ze Sheng

AU - Sun, Chia Chung

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

Abstract

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