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Global ab initio potential energy surfaces for both the ground (X̃(1)A(')) and excited (Ã(1)A('')) electronic states of HNO and vibrational states of the Renner-Teller Ã(1)A('')-X̃(1)A(')system.
MedLine Citation:
PMID:  21932890     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
The global potential energy surfaces for both the ground (X̃(1)A(')) and excited (Ã(1)A('')) electronic states of the HNO molecule have been constructed by three-dimensional cubic spline interpolation of more than 17 000 ab initio points, which have been calculated at the internal contracted multi-reference configuration interaction level with the Davidson correction using an augmented correlation-consistent polarized valence quadruple zeta basis set. The low-lying vibrational energy levels for the two electronic states of HNO have also been calculated on our potential energy surfaces including the diagonal Renner-Teller terms. The calculated results have shown a good agreement with the experimental vibrational frequencies of HNO and its isotopomers.
Authors:
Anyang Li; Huixian Han; Daiqian Xie
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  135     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2011 Sep 
Date Detail:
Created Date:  2011-09-21     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  104304     Citation Subset:  IM    
Affiliation:
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, ChinaInstitute of High Performance Computing and Applications, Chongqing University of Posts and Telecommunications, Chongqing 400065, China.
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