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Vibrational transition moments of CH4 from first principles

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons59045

Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Ergänzendes Material (frei zugänglich)

mmc1.xlsx
(Ergänzendes Material), 23MB

mmc2.txt
(Ergänzendes Material), 8MB

mmc3.zip
(Ergänzendes Material), 98KB

mmc4.txt
(Ergänzendes Material), 4KB

mmc5.txt
(Ergänzendes Material), 39KB

Zitation

Yurchenko, S. N., Tennyson, J., Barber, R. J., & Thiel, W. (2013). Vibrational transition moments of CH4 from first principles. Journal of Molecular Spectroscopy, 291, 69-76. doi:10.1016/j.jms.2013.05.014.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0014-C918-7
Zusammenfassung
New nine-dimensional (9D), ab initio electric dipole moment surfaces (DMSs) of methane in its ground electronic state are presented. The DMSs are 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 these 9D DMSs in terms of sixth-order polynomials. Vibrational transition moments as well as band intensities for a large number of IR-active vibrational bands of 12CH4 are computed by vibrationally averaging the ab initio dipole moment components. The vibrational wavefunctions required for these averages are computed variationally using the program TROVE and a new ‘spectroscopic’ 12CH4 potential energy surface. The new DMSs will be used to produce a hot line list for 12CH4.