Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule
- 71 Downloads
We theoretically analyzed a positron affinity (PA), which is the binding energy of a positron, of the non-polar carbon disulfide (CS2) molecule at vibrational excited states to elucidate the effect of molecular vibrations on the binding of positron to the molecule. Using the configuration interaction method of the multi-component molecular orbital theory and anharmonic vibrational state analysis with vibrational quantum Monte Carlo technique, the vibrational averaged PA values are calculated as 0.39, 2.03, and 5.02 meV for the ground state, fundamental tone, and overtone states of asymmetric stretching mode, respectively. The PA value of CS2 molecule is found to be enhanced by the vibrational excitation of only asymmetric stretching mode compared to the value at the vibrational ground state. With the linear regression analysis, we have confirmed that such enhancement of vibrational averaged PA values mainly arises from the increment of molecular permanent dipole moment due to the vibrational excitations of the asymmetric stretching mode.
- 1.P.G. Coleman, Positron Beams and Their Applications (World Scientific, Singapore, 2000) Google Scholar
- 2.M. Charlton, J.W. Humberston, Positron Physics (Cambridge University Press, Cambridge, 2001) Google Scholar
- 4.New directions in Antimatter Chemistry and Physics, edited by C.M. Surko, F.A. Gianturco (Kluwer Academic Publishers, the Netherlands, 2001) Google Scholar
- 20.M.J. Frisch et al., GAUSSIAN 09, Revision C. 01 (Gaussian Inc., Wallingford CT, 2010) Google Scholar