화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.13, 6334-6340, 2004
Converged quantum dynamics calculations of vibrational energies of CH4 and CH3D using an ab initio potential
Exact variational calculations of vibrational energies of CH4 and CH3D are carried out using a two-layer Lanczos algorithm based on the ab initio potential energy surface of D. W. Schwenke and H. Partridge, Spectrochim. Acta, Part A 57, 887 (2001). The convergence of the calculated vibrational energies is discussed in detail. In addition, we report all well converged vibrational energy levels up to 6600 cm(-1) for CH4, and those up to 5000 cm(-1) for CH3D, respectively. These results clearly outperform previous theoretical calculations. And a comparison with experimental results available is also made. (C) 2004 American Institute of Physics.