Theoretical study of specific, highly excited states in DFCO

We present the method used to calculate highly excited out-of-plane overtones based on a modified Davidson scheme which yields selectively one high-energy vibrationally excited eigenstate or a series of eigenstates. This study focuses on the 7(th) out-of-plane overtone which has been studied by Moore and coworkers. A link between the expression of the vertical bar 8 nu(out-of-plane) > eigenstate and the dynamical behavior of a DFCO molecule whose out-of-plane mode is initially excited by 8 quanta is established. This time-dependent information is provided by the MCTDH code developed in Heidelberg by Meyer and coworkers.