Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule*
Quantum Chemistry Division, Yokohama City
University, Seto 22-2,
Received in final form: 22 April 2016
Published online: 14 June 2016
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2016