Literature DB >> 21322659

Convergence of vibrational angular momentum terms within the Watson Hamiltonian.

Michael Neff1, Tomica Hrenar, Dominik Oschetzki, Guntram Rauhut.   

Abstract

Vibrational angular momentum terms within the Watson Hamiltonian are often considered negligible or are approximated by the zeroth order term of an expansion of the inverse of the effective moment of inertia tensor. A multimode expansion of this tensor up to second order has been used to study the impact of first and second order terms on the vibrational transitions of N(2)H(2) and HBeH(2)BeH. Comparison with experimental data is provided. The expansion of the tensor can be exploited to introduce efficient prescreening techniques.

Entities:  

Year:  2011        PMID: 21322659     DOI: 10.1063/1.3551513

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  High-Level Rovibrational Calculations on Ketenimine.

Authors:  Martin Tschöpe; Benjamin Schröder; Sebastian Erfort; Guntram Rauhut
Journal:  Front Chem       Date:  2021-01-06       Impact factor: 5.221

  1 in total

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