Vibrational transition moments of CH4 from first principles

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 90 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 (CH4)-C-12 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' (CH4)-C-12 potential energy surface. The new DMSs will be used to produce a hot line list for (CH4)-C-12. (C) 2013 Elsevier Inc. All rights reserved.