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CH Bond dissociation of acetylene: Local density functional calculations
Author(s) -
Habibollahzadeh Dariush,
Murray Jane S.,
Grodzicki Michael,
Seminario Jorge M.,
Politzer Peter
Publication year - 1992
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.560420203
Subject(s) - acetylene , dissociation (chemistry) , bond dissociation energy , density functional theory , chemistry , ab initio , computational chemistry , atomic physics , physics , organic chemistry
The CH bond dissociation energy of acetylene was computed by both ab initio approaches and density functional theory in a local density approximation ( DFT–LDA ). Structures and energies for acetylene and its dissociation products (the ethynyl and hydrogen radicals) are presented and compared. Using directly computed HCCH and HCC· energies and the exact H· value, the DFT–LDA calculations are found to yield CH dissociation energies ranging from 129 to 131 kcal/mol, in good agreement with recent experimental and the highest level theoretical results. The DFT–LDA results show little dependence upon the computational procedure used to obtain geometries.