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Determination of accurate semiexperimental equilibrium structure of proline using efficient transformations of anharmonic force fields among the series of isotopologues
The complete semiexperimental (SE) equilibrium structure of proline (45 degrees of freedom) is determined using the mixed estimation method. The cubic force fields for the parent and eight isotopologues of proline molecule are evaluated at the MP2-FC/cc-pVTZ level in Cartesian coordinates. The accur...
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Published in: | Molecular physics 2017-04, Vol.115 (8), p.942-951 |
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Main Authors: | , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | The complete semiexperimental (SE) equilibrium structure of proline (45 degrees of freedom) is determined using the mixed estimation method. The cubic force fields for the parent and eight isotopologues of proline molecule are evaluated at the MP2-FC/cc-pVTZ level in Cartesian coordinates. The accuracy of the SE structure is verified by optimising the structure with the CCSD(T) model and a basis set of quadruple-ζ quality. A significantly more accurate equilibrium structure of proline is obtained when compared to the previous one. It is shown that the employed technique is efficient for the determination of SE equilibrium structures of rather large molecules. A simple transformation of anharmonic force fields between normal coordinate and Cartesian coordinate representations is proposed. The suggested technique allows efficient evaluation of the rotation-vibration interaction constants for a number of isotopologues, once the cubic force field of any species is found either in normal or Cartesian coordinates. |
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ISSN: | 0026-8976 1362-3028 |
DOI: | 10.1080/00268976.2017.1292370 |