Vibrational transition moments of CH$_4$ from first principles
| Autor: | Yurchenko, Sergei N., Tennyson, Jonathan, Barber, Robert J., Thiel, Walter |
|---|---|
| Rok vydání: | 2013 |
| Předmět: | |
| Zdroj: | JOURNAL OF MOLECULAR SPECTROSCOPY 291, 69-76 (2013) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1016/j.jms.2013.05.014 |
| Popis: | A new nine-dimensional (9D), \textit{ab initio} electric dipole moment surface (DMS) of methane in its ground electronic state is presented. The DMS is computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in conjunction with an F12-optimized correlation consistent basis set of the TZ-family. A symmetrized molecular bond representation is used to parameterise the 9D DMS in terms of sixth-order polynomials. Vibrational transition moments as well as band intensities for a large number of IR-active vibrational bands of $^{12}$CH$_4$ are computed by vibrationally averaging the \textit{ab initio} dipole moment components. The vibrational wavefunctions required for these averages are computed variationally using the program TROVE and a new `spectroscopic' $^{12}$CH$_4$ potential energy surface. The new DMS will be used to produce a hot line list for $^{12}$CH$_4$. Comment: J. Molec. Spectrosc. (submitted) |
| Databáze: | arXiv |
| Externí odkaz: |
|