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Investigation of the hydrogen bonds between formaldehyde and hydrogen halides by pseudopotential Ab Initio method
Author(s) -
Yanbo Y. B. Ding Ding,
Xiaoyuan X. Y. Fu Fu
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300114
Subject(s) - pseudopotential , ab initio , chemistry , halide , hydrogen bond , hydrogen , ab initio quantum chemistry methods , computational chemistry , charge (physics) , binding energy , atomic physics , formaldehyde , molecule , inorganic chemistry , physics , organic chemistry , quantum mechanics
The weak hydrogen bonded systems H 2 CO ⃛HX (X = F, Cl, Br, and I) have been studied by means of ab initio MO method with pseudopotential approximation. The stabilization energies of these hydrogen bonds are 8.96, 4.12, 3.00, and 2.21 kcal/mol, respectively. The interaction eneraction energies are farther decomposed according to Morokuma's energy decomposing scheme. It is found that the title complexes are mainly electrostatic, although the contribution of charge transfer is also significant.