Document Detail


Accurate Ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide.
MedLine Citation:
PMID:  23047419     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The accurate ground-state potential energy surface of hydrogen peroxide, H(2) O(2) , has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, scalar relativistic, and higher-order valence-electron correlation effects were taken into account. The adiabatic effects were also discussed. The vibration-rotation energy levels of the H(2) O(2) , D(2) O(2) , and HOOD isotopologues were predicted, and the experimental vibrational fundamental wavenumbers were reproduced to 1 cm(-1) ("spectroscopic") accuracy. © 2012 Wiley Periodicals, Inc.
Authors:
Paweł Małyszek; Jacek Koput
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-10
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-10     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Wiley Periodicals, Inc.
Affiliation:
Department of Chemistry, Adam Mickiewicz University, 60-780 Poznań, Poland. koput@amu.edu.pl.
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