|
| | | | |
| | | |
| Stat |
Members: 3645
Articles: 2'504'928
Articles rated: 2609
25 April 2024 |
|
| | | | |
|
Article overview
| |
|
|
Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF$_4$) and tetrafluorosilane (SiF$_4$) | | Xiao-Gang Wang
; Edwin L. Sibert III
; Jan M. L. Martin
; | | Date: |
17 Sep 1999 | | Journal: | Journal of Chemical Physics 112, 1353-1366 (2000) | | Subject: | Chemical Physics; Computational Physics | physics.chem-ph physics.comp-ph | | Abstract: | Accurate quartic anharmonic force fields for CF$_4$ and SiF$_4$ have been calculated using the CCSD(T) method and basis sets of $spdf$ quality. Based on the {it ab initio} force field with a minor empirical adjustment, the vibrational energy levels of these two molecules and their isotopomers are calculated by means of high order Canonical Van Vleck Perturbation Theory(CVPT) based on curvilinear coordinates. The calculated energies agree very well with the experimental data. The full quadratic force field of CF$_4$ is further refined to the experimental data. The symmetrization of the Cartesian basis for any combination bands of $T_d$ group molecules is discussed using the circular promotion operator for the doubly degenerate modes, together with tabulated vector coupling coefficients. The extraction of the spectroscopic constants from our second order transformed Hamiltonian in curvilinear coordinates is discussed, and compared to a similar procedure in rectilinear coordinates. | | Source: | arXiv, physics/9909032 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
|
| |
|
|
|
|
News, job offers and information for researchers and scientists:
| |
REGISTER