Theoretical study of energies, structures, and vibrational spectra of the carbonic acid-hydroperoxy radical complexes

International Journal of Quantum Chemistry

Volumn 101, Issue 4, 2005, Pages 381-388

  Qu, Yuhui ^a   Bian, Xiufang ^a   Tang, Hongwei ^a   Si, Pengchao ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

Ab initio molecular orbital theory; Carbonic acid molecule; Hydrogen bonding; Hydroperoxy radical

Indexed keywords

BINDING ENERGY; COMPUTATIONAL METHODS; ENTROPY; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; OPTIMIZATION; POTENTIAL ENERGY; REACTION KINETICS;

AB INITIO MOLECULAR ORBITAL THEORY; CARBONIC ACID MOLECULES; HYDROPEROXY RADICAL;

COMPLEXATION;

EID: 13144262876     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20281     Document Type: Article

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