title: Quantum Mechanical Investigation of Mode-Specific Tunneling upon Fundamental Excitation in Malonaldehyde.
abstract: We present a quantum mechanical study of mode-specific tunneling upon fundamental excitation in malonaldehyde with a multidimensional theory that utilizes the saddle-point normal coordinates. We find that a ring-deformation normal mode is as essential as the well-known imaginary-frequency normal mode in the multidimensional investigation. The changes in tunneling splittings upon fundamental excitation are calculated. The results are competitive with those from a recently developed mixed classical-quantum method. Moreover, the results are qualitatively consistent with experiment for about half of all the modes.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences , Beijing 100190, China.|University of Chinese Academy of Sciences , Beijing 100049, China.
authors.forename: Feng
authors.initials: F
authors.lastname: Wu