Determination of accurate semiexperimental equilibrium structure of proline using efficient transformations of anharmonic force fields among the series of isotopologues

Erstveröffentlichung
2017
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Authors
Vogt, Natalja
Demaison, Jean
Krasnoshchekov, Sergey V.
Stepanov, Nikolay F.
Rudolph, Heinz Dieter
Faculties
Fakultät für Naturwissenschaften
Institutions
Institut für Theoretische Chemie
Published in
Molecular Physics ; 115 (2017), 8. - S. 942-951. - ISSN 0026-8976. - eISSN 1362-3028
Link to publication
https://dx.doi.org/10.1080/00268976.2017.1292370
Keywords
Rotation-vibration corrections to ground-state rotational constants; semiexperimental equilibrium structure; coupled-cluster computations; normal coordinate cubic force field transformations for isotopologues; mixed estimation method; phase electron-diffraction; gaussian-basis sets; rotational-constants; vibrational-spectra; molecular-structure; ab-initio; polyatomic-molecules; perturbation-theory
Dewey Decimal Group
DDC 540 / Chemistry & allied sciences
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