화학공학소재연구정보센터
Journal of Chemical Physics, Vol.103, No.22, 9721-9725, 1995
Quantum Monte-Carlo for Floppy Molecules - Vibrational-States of C-3
Correlation function quantum Monte Carlo, a stochastic method for simultaneously computing ground and excited states, has been used to calculate vibrational states of C-3 to ascertain the usefulness of the approach for weakly bound systems. Up to 14 low lying states of C-3 were determined for two potential energy surfaces. Furthermore, the vibrational wave functions have been examined to ascertain the linearity of C-3