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Spectroscopy of H3+ based on a new high-accuracy global potential energy surface.
MedLine Citation:
PMID:  23028150     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
The molecular ion H(3)(+) is the simplest polyatomic and poly-electronic molecular system, and its spectrum constitutes an important benchmark for which precise answers can be obtained ab initio from the equations of quantum mechanics. Significant progress in the computation of the ro-vibrational spectrum of H(3)(+) is discussed. A new, global potential energy surface (PES) based on ab initio points computed with an average accuracy of 0.01 cm(-1) relative to the non-relativistic limit has recently been constructed. An analytical representation of these points is provided, exhibiting a standard deviation of 0.097 cm(-1). Problems with earlier fits are discussed. The new PES is used for the computation of transition frequencies. Recently measured lines at visible wavelengths combined with previously determined infrared ro-vibrational data show that an accuracy of the order of 0.1 cm(-1) is achieved by these computations. In order to achieve this degree of accuracy, relativistic, adiabatic and non-adiabatic effects must be properly accounted for. The accuracy of these calculations facilitates the reassignment of some measured lines, further reducing the standard deviation between experiment and theory.
Authors:
Oleg L Polyansky; Alexander Alijah; Nikolai F Zobov; Irina I Mizus; Roman I Ovsyannikov; Jonathan Tennyson; Lorenzo Lodi; Tamás Szidarovszky; Attila G Császár
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Philosophical transactions. Series A, Mathematical, physical, and engineering sciences     Volume:  370     ISSN:  1364-503X     ISO Abbreviation:  Philos Trans A Math Phys Eng Sci     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-10-02     Completed Date:  2012-11-13     Revised Date:  2013-04-24    
Medline Journal Info:
Nlm Unique ID:  101133385     Medline TA:  Philos Trans A Math Phys Eng Sci     Country:  England    
Other Details:
Languages:  eng     Pagination:  5014-27     Citation Subset:  -    
Affiliation:
Institute of Applied Physics, Russian Academy of Sciences, Ulyanov Street 46, Nizhny Novgorod 603950, Russia. oleg@theory.phys.ucl.ac.uk
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