Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH $_{4}$ $^{+}$ BeH $_{2}$

Hayashi, Aiko*; Shiga, Motoyuki ; Tachikawa, Masanori*

Hydrogen bond is conventionally a bonding between hydrogen and an atom with high electronegativity such as fluorine, oxygen or nitrogen. A dihydrogen bond is an exceptional case, which is an attractive force between positively and negatively charged hydrogen atoms. In this report, some characters of the dihydrogen bond is studied in detail for the molecular cluster BeHNH using ab initio molecular dynamics simulation.

Language	:	English
Journal	:	Chemical Physics Letters
Volume	:	410
Number	:	1-3
Pages	:	p.54 - 58
Publication Year/Month	:	2005/07
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Paper URL	:	https://doi.org/10.1016/j.cplett.2005.05.035
DOI for research data	:
Keywords	:	分子動力学; 第一原理; 水素結合
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Article of JAEA R&D Review	:
Cooperating Institute	:	横浜市立大学

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Registration No. : A20050143
JAEA Abstracts No. : 34001174
Paper Submission No. : 1324

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Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH BeH

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH $_{4}$ $^{+}$ BeH $_{2}$