Elucidation of the Ro-Vibrational Band Structures in the Silicon Tetrafluoride Spectra from Accurate Ab Initio Calculations.

ABSTRACT: We report the construction of comprehensive line lists for the three stable isotopologues of silicon tetrafluoride (²⁸SiF₄, ²⁹SiF₄, and ³⁰SiF₄) using a new effective Hamiltonian and dipole moment model built from accurate ab initio potential energy and dipole moment surfaces developed in this work. The vibrational energy levels were grouped into a series of polyads up to P_max = 19, while the ro-vibrational energy levels were computed up to J_max = 99. Each line list covers the spectral range 0-2500 cm^-1 and contains almost 500 million transitions at T = 296 K, with each being generated from 685 vibrational states and sub-states. Most of the cold and hot band transitions co

SUBMITTER: Egorov O 

PROVIDER: S-EPMC12608718 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature