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Theoretical study of energies, structures, and vibrational spectra of the carbonic acid–hydroperoxy radical complexes
Author(s) -
Qu Yuhui,
Bian Xiufang,
Tang Hongwei,
Si Pengchao
Publication year - 2004
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.20281
Subject(s) - chemistry , ab initio , ring (chemistry) , computational chemistry , molecular orbital , binding energy , quantum chemical , spectral line , potential energy surface , hydrogen , ab initio quantum chemistry methods , carbonic acid , crystallography , molecule , atomic physics , organic chemistry , physics , astronomy
Abstract In this work, we present the results for the first time of our study on hydrogen‐bonded H 2 CO 3 –HO 2 complexes (structures 1, 2) by means of ab initio molecular orbital theory. These complexes are important intermediates in the reaction of the hydroperoxy radical and cabonic acid. We calculated that these structures are a six‐membered ring. We found that the binding energy of two complexes are 5.8 and 9.3 kcal/mol using the CCSD(T) method. We also calculated the vibrational and rotational frequencies for these complexes. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005