Inga Respondek
Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine
Respondek, Inga; Benoit, David M.
Abstract
We introduce a fast degeneracy-corrected vibrational second-order Møller-Plesset (fast-DCVMP2) method to compute anharmonic vibrational spectra of large molecules where the computational cost of the full potential energy surface is high. We examine the suitability of the non-self-consistent Harris functional as a robust prescreening technique to replace the semiempirical PM3 model used in our previous studies. We analyze the mode-mode coupling strength statistically and present a scheme that provides a more flexible determination of the threshold used to identify strong couplings. Our methodology is validated on the methanol molecule and applied to mercaptomethane and pyridine, where we compare our results with experimental frequencies. We show that a standard perturbative correction of the vibrational self-consistent field energy can lead to unreliable results even for systems where degeneracies are not expected to play an important role. Our fast technique leads to results close to those obtained with standard DCVMP2 calculations, but with substantial time savings. Using this new technique, we compute the vibrational frequencies of 4-mercaptopyridine, an interesting compound for molecular-electronic applications, and compare our results with experimental values. © 2009 American Institute of Physics.
Citation
Respondek, I., & Benoit, D. M. (2009). Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine. The Journal of chemical physics, 131(5), 054109. https://doi.org/10.1063/1.3193708
Journal Article Type | Article |
---|---|
Acceptance Date | Jul 1, 2009 |
Online Publication Date | Aug 6, 2009 |
Publication Date | 2009 |
Journal | JOURNAL OF CHEMICAL PHYSICS |
Print ISSN | 0021-9606 |
Publisher | American Institute of Physics |
Peer Reviewed | Peer Reviewed |
Volume | 131 |
Issue | 5 |
Article Number | ARTN 054109 |
Pages | 054109 |
DOI | https://doi.org/10.1063/1.3193708 |
Keywords | organic compounds; perturbation theory; PM3 calculations; potential energy surfaces; SCF calculations; vibrational states; gaussian pseudopotentials; bound-state; grid hamiltonian method; semiempirical methods |
Public URL | https://hull-repository.worktribe.com/output/399985 |
Publisher URL | https://aip.scitation.org/doi/full/10.1063/1.3193708 |
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
Embedded software of the KM3NeT central logic board
(2023)
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