Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry
Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers
Benoit, David M.
Authors
Abstract
We introduce a new reduced-coupling technique to accelerate direct calculations of a selected number of vibrational frequencies in large molecular systems. Our method combines the advantages of the single-to-all correlation-corrected vibrational self-consistent field (STA-CC-VSCF) approach [D. M. Benoit, J. Chem. Phys. 125, 244110 (2006)] with those of the fast-CC-VSCF technique [D. M. Benoit, J. Chem. Phys. 120, 562 (2004)] and allows the ab initio calculation of only the relevant parts of the required potential energy surface (PES). We demonstrate, using a set of five aliphatic alcohol molecules, that the new fast-STA-CC-VSCF method is accurate and leads to very substantial time gains for the computations of the PES. We then use the fast-STA-CC-VSCF method to accelerate the computation of the OH-stretch and NH-stretch frequencies of the two lowest-energy conformers of noradrenaline, namely, AG1a and GG1a. Our new approach enables us to run the calculation 89 times faster than the standard CC-VSCF technique and makes it possible to use a high-level MP2/TZP description of the PES. We demonstrate that the influence of the strong mode-mode couplings is crucial for a realistic description of the particular OH-stretch vibrational signature of each conformer. Finally, of the two possible low-energy conformers, we identify AG1a as the one most likely to have been observed in the experiments of Snoek [Mol. Phys. 101, 1239 (2003)].
Citation
Benoit, D. M. (2008). Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers. The Journal of chemical physics, 129(23), Article 234304. https://doi.org/10.1063/1.3040427
Journal Article Type | Article |
---|---|
Acceptance Date | Nov 1, 2008 |
Online Publication Date | Dec 16, 2008 |
Publication Date | Dec 21, 2008 |
Deposit Date | Nov 13, 2014 |
Publicly Available Date | Nov 13, 2014 |
Journal | Journal of chemical physics |
Print ISSN | 0021-9606 |
Publisher | American Institute of Physics |
Peer Reviewed | Peer Reviewed |
Volume | 129 |
Issue | 23 |
Article Number | 234304 |
DOI | https://doi.org/10.1063/1.3040427 |
Keywords | Physical and Theoretical Chemistry; General Physics and Astronomy |
Public URL | https://hull-repository.worktribe.com/output/462184 |
Publisher URL | http://scitation.aip.org/content/aip/journal/jcp/129/23/10.1063/1.3040427 |
Additional Information | Copy of article: Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers Benoit, David M., The Journal of Chemical Physics, 129, 234304 (2008), DOI:http://dx.doi.org/10.1063/1.3040427 |
Contract Date | Nov 13, 2014 |
Files
Published article.pdf
(503 Kb)
PDF
Copyright Statement
© 2008 American Institute of Physics
You might also like
Hybrid approach predicts a lower binding energy for benzene on water ice
(2024)
Journal Article
Predicting the ages of galaxies with an artificial neural network
(2024)
Journal Article
Downloadable Citations
About Repository@Hull
Administrator e-mail: repository@hull.ac.uk
This application uses the following open-source libraries:
SheetJS Community Edition
Apache License Version 2.0 (http://www.apache.org/licenses/)
PDF.js
Apache License Version 2.0 (http://www.apache.org/licenses/)
Font Awesome
SIL OFL 1.1 (http://scripts.sil.org/OFL)
MIT License (http://opensource.org/licenses/mit-license.html)
CC BY 3.0 ( http://creativecommons.org/licenses/by/3.0/)
Powered by Worktribe © 2024
Advanced Search