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ailane approximation atoms barrier height belong to species body fixed axes calcium fluoride cell coefficients computed consider coordinates crystal crystalline field diagram dimensional dipole direction cosines disc ecules energy levels equilibrium position ether evaluated expression field of tetrahedral field symmetry fold axis free spherical rotor functions of species group operations hamiltonian matrix indices individual molecule infrared inner cylinder integral irreducible isopentane lambda point transition Laplace equation lattice linear combination liquid nitrogen methane molecular motion normal modes obtained Phys Physik polar angle potential energy potential function pth lowest eigenvalue quaternion reaction flask representation roots rotation group rotational constant Roy.Soc sentations separation seven functions silane silicon tetrachloride soldered solid space fixed axes spectrum spherical rotor functions substrate Suler angles tetrahedral group tetrahedral symmetry thermal entropy thia three lowest threefold axis tions transform twofold rotation variation function vibration band zero point entropy