Premium
Quantum‐chemical investigation on hydrogen bonding interaction of hydrogen fluoride dimer at various mutual orientations
Author(s) -
JiMin J. M. Yan Yan,
Williams D. E.
Publication year - 1990
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19900080103
Subject(s) - chemistry , hydrogen bond , dimer , hydrogen fluoride , quantum chemical , interaction energy , charge (physics) , hydrogen , chemical physics , chemical bond , low barrier hydrogen bond , basis set , computational chemistry , molecule , atomic physics , inorganic chemistry , density functional theory , organic chemistry , quantum mechanics , physics
Hydrogen bonding interaction in hydrogen fluoride dimer has been investigated by quantum‐chemical calculation with 6‐311G ** basis set at various mutual orientations. Atomic charges and charge transfer have been calculated by means of potential‐derived method, and decomposition of hydrogen bonding interaction has been executed. The calculation results show that there is a variation range for the energy‐stable orientations, the charge transfer in the range presents maximum value, and the charge transfer interaction plays a decisive role in the hydrogen bonding.