Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute

Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute–solvent motifs

Published:2017 Issue:19 Volume:19 Page:11990-12001
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Schuler Manuel J.¹²³⁴⁵^ORCID,Hofer Thomas S.¹²³⁴⁵,Huck Christian W.⁶⁴⁵⁷⁸

Affiliation:

1. Theoretical Chemistry Division

2. Institute of General

3. Inorganic and Theoretical Chemistry

4. Center for Chemistry and Biomedicine

5. University of Innsbruck

6. Institute of Analytical Chemistry and Radiochemistry

7. Innrain 80-82

8. Austria

Abstract

The performance of the grid-based Numerov approach for the prediction of vibrational modes has been systematically assessed for analytically solvable model systems and hydroxyl-groups of different molecules.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01662J

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