Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

Journal of Molecular Spectroscopy

Volumn 268, Issue 1-2, 2011, Pages 123-129

  Yurchenko, Sergei N ^a   Barber, Robert J ^b   Tennyson, Jonathan ^b   Thiel, Walter ^c   Jensen, Per ^d  

^a DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^d UNIVERSITY OF WUPPERTAL   (Germany)

Author keywords

Ammonia; Potential energy surface; Vibration rotation spectroscopy

Indexed keywords

AB INITIO; AB INITIO POTENTIAL ENERGY SURFACE; ENERGY RANGES; EXPERIMENTAL DATA; LEAST SQUARE; MOLECULAR POTENTIAL ENERGIES; POLYATOMIC MOLECULES; POTENTIAL PARAMETERS; ROOT-MEAN SQUARE DEVIATION; SPECTROSCOPIC DATA; TERM VALUE; VIBRATION-ROTATION SPECTROSCOPY;

AMMONIA; CALCULATIONS; EIGENVALUES AND EIGENFUNCTIONS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

POTENTIAL ENERGY;

EID: 80052261833     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2011.04.005     Document Type: Article

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