Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9589496 | Journal of Molecular Spectroscopy | 2005 | 12 Pages |
Abstract
The quadratic, cubic, and semi-diagonal quartic force field of vinyl chloride has been calculated at the MP2 level of theory employing a basis set of triple-ζ quality. The spectroscopic constants derived from this force field are compared with the experimental values. To make this comparison more complete, the rotational constants of the lowest excited state, v9 = 1 at 395 cmâ1 have been determined by microwave spectroscopy and the ν12 band (around 618 cmâ1) has been investigated by high-resolution infrared Fourier transform spectroscopy. The equilibrium structure has been derived from experimental ground state rotational constants and ab initio rovibrational interaction parameters. This semi-experimental structure is in excellent agreement with the ab initio structure calculated at the CCSD(T) level of theory using a basis set of quintuple-ζ quality and a core correlation correction. The experimental mass-dependent rm structures are also determined and their accuracy is discussed. The recommended equilibrium geometry is: r (CC) = 1.3262(10), r (CCl) = 1.7263(10), r (CHg) = 1.0784(10), r (CHc) = 1.0795(10), r (CHt) = 1.0797(10), â (CCCl) = 122.77(10)°, â (CCHg) = 123.86(10)°, â (CCHc) = 121.80(10)°, â (CCHt) = 119.29(10)°.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
J. Demaison, H. Møllendal, A. Perrin, J. Orphal, F. Kwabia Tchana, H.D. Rudolph, F. Willaert,