H/D isotope effect on the dihydrogen bond by path integral molecular dynamics simulation

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

Ab initio path integral molecular dynamics simulation has been performed to investigate the lithium-hydrogen bond and dihydrogen bond of CHLiH complex. It has been found from the simulation that these unusual types of hydrogen bonds have large geometrical isotope effect which is similar to that of the conventional hydrogen bonding.

Language	:	English
Journal	:	Molecular Simulation
Volume	:	33
Number	:	1-2
Pages	:	p.185 - 188
Publication Year/Month	:	2007/02
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Paper URL	:	https://doi.org/10.1080/08927020601052963
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Keywords	:	no keyword
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Registration No. : AA20060662
JAEA Abstracts No. : 35000787
Paper Submission No. : 2280

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