화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.108, No.32, 6724-6729, 2004
MRSDCI vertical excitation energies and MQDO intensities for electronic transitions to Rydberg states in H2S
Vertical excitation energies and the ionization potential for H2S have been calculated through the multireference singles and doubles configuration interaction method. We have used these values to calculate oscillator strengths of H2S. The molecular quantum defect orbital method has been employed to determine analytical wave functions and transition intensities involving Rydberg states. The results have been analyzed on the grounds of the data available in the literature.