2013/02/07 by S. N. Yurchenko, Sergei N. Yurchenko, Jonathan Tennyson +3
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Atmospheric Ozone and Climate #Atomic physics #Basis set #Coupled cluster #Dipole #Electric dipole moment #Electronic correlation #Ground state #Molecule #Moment (physics) #Physics #Potential energy surface #Quantum mechanics #Spectroscopy and Laser Applications #Transition dipole moment #Wave function #astro-ph.SR #physics.chem-ph
paper · pdf · doi:10.1016/j.jms.2013.05.014
published as JOURNAL OF MOLECULAR SPECTROSCOPY 291, 69-76 (2013) · J. Molec. Spectrosc. (submitted)
arxiv created 2013/02/07 · openalex publication_date 2013/06/12 · arxiv updated 2014/06/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.