Kelemen, Anna Klára; Luber, Sandra (2022). On the vibrations of formic acid predicted from first principles. Physical Chemistry Chemical Physics (PCCP), 24(46):28109-28120.
In this article, we review recent first principles, anharmonic studies on the molecular vibrations of gaseous formic acid in its monomer form. Transitions identified as fundamentals for both cis- and trans form reported in these studies are collected and supported by results from high-resolution experiments. Attention is given to the effect of coordinate coupling on the convergence of the computed vibrational states.
In this article, we review recent first principles, anharmonic studies on the molecular vibrations of gaseous formic acid in its monomer form. Transitions identified as fundamentals for both cis- and trans form reported in these studies are collected and supported by results from high-resolution experiments. Attention is given to the effect of coordinate coupling on the convergence of the computed vibrational states.
| Item Type: | Journal Article, refereed, further contribution |
|---|---|
| Communities & Collections: | 07 Faculty of Science > Department of Chemistry |
| Dewey Decimal Classification: | 540 Chemistry |
| Scopus Subject Areas: | Physical Sciences > General Physics and Astronomy
Physical Sciences > Physical and Theoretical Chemistry |
| Uncontrolled Keywords: | Physical and Theoretical Chemistry, General Physics and Astronomy |
| Language: | English |
| Date: | 1 January 2022 |
| Deposited On: | 05 Jan 2023 13:42 |
| Last Modified: | 06 Jan 2023 21:00 |
| Publisher: | Royal Society of Chemistry |
| ISSN: | 1463-9076 |
| OA Status: | Hybrid |
| Free access at: | Publisher DOI. An embargo period may apply. |
| Publisher DOI: | https://doi.org/10.1039/d2cp04417j |
| Project Information: |
|
Kelemen, Anna Klára