Bibliographic Details
| Title: |
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach. |
| Authors: |
Weiß, Rahel, Zeller, Felix, Neudecker, Tim |
| Superior Title: |
Journal of Chemical Physics; 2/28/2024, Vol. 160 Issue 8, p1-8, 8p |
| Subject Terms: |
POTENTIAL energy surfaces, FINITE differences, GEOMETRIC analysis, BUCKMINSTERFULLERENE |
| Abstract: |
We report the implementation of the analytical Hessian for the mechanochemical extended hydrostatic compression force field method in the Q-Chem program package. To verify the implementation, the analytical Hessian was compared with finite difference calculations. In addition, we calculated the pressure dependency of the Raman active vibrational modes of methane, ethane, and hydrogen, as well as all IR and Raman active modes of Buckminsterfullerene, and compared the results with experimental and theoretical data. Our implementation paves the way for the analysis of geometric points on a pressure-deformed potential energy surface and provides a straightforward model to calculate the vibrational properties of molecules under high pressure. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Complementary Index |
