Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5218
Title: Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF4) and tetrafluorosilane (SiF4)
Authors: Wang, X.-G.
Sibert, E.L.
MARTIN, Jan
Issue Date: 2000
Publisher: AMER INST PHYSICS
Source: Journal of chemical physics, 112(3). p. 1353-1366
Abstract: Accurate quartic anharmonic force fields for CF4 and SiF4 have been calculated using the CCSD(T) method and basis sets of spdf quality. Based on the ab initio force field with a minor empirical adjustment, the vibrational energy levels of these two molecules and their isotopomers are calculated by means of high order Canonical Van Vleck Perturbation Theory (CVPT) based on curvilinear coordinates. The calculated energies agree very well with the experimental data. The full quadratic force field of CF4 is further refined to the experimental data. The symmetrization of the Cartesian basis for arbitrary combination bands of T-d group molecules is discussed using the circular promotion operator for the doubly degenerate modes, together with tabulated vector coupling coefficients. The extraction of the spectroscopic constants from our second order transformed Hamiltonian in curvilinear coordinates is discussed, and compared to a similar procedure in rectilinear coordinates.
Keywords: BASIS-SET CONVERGENCE; CORRELATED MOLECULAR CALCULATIONS; VANVLECK PERTURBATION-THEORY; GAUSSIAN-BASIS SETS; TETRAHEDRAL MOLECULES; ALGEBRAIC APPROACH; SILICON TETRAFLUORIDE; POLYATOMIC-MOLECULES; SPECTROSCOPIC CONSTANTS; POLARIZATION FUNCTIONS
Document URI: http://hdl.handle.net/1942/5218
DOI: 10.1063/1.481590
ISI #: 000084598900033
Category: A1
Type: Journal Contribution
Appears in Collections:Research publications

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