Investigation of time-dependent semiclassical methods for scattering calculations

Variational Gaussian wave packets are investigated as a simulation tool. The method is tested on the Ne13 cluster in the liquid- and solid-like regimes. Feasibility of fully correlated 39-dimensional wave packets is demonstrated for the latter system. The problems associated with long-time wave packet dynamics in the liquid range are identified and discussed. The usefulness of the method is limited by wave packet broadening in the course of the trajectory. A procedure is suggested employing consecutive segments of variational wave packet trajectories.

Section: Introductionmentioning

confidence: 99%

“…Improved solutions based on the variational principle and employing either a single Gaussian or swarms of Gaussians were investigated by a number of authors. [5][6][7][8][9][10][11][12][13] In this study the formulation of Coalson and Karplus is followed. 12 …”

Section: Introductionmentioning

confidence: 99%

Exploration of multidimensional variational Gaussian wave packets as a simulation tool

Buch

2002

Calculation of infrared absorption spectra using Gaussian variational wave packets

Buch

2004

Formulas are developed for calculation of infrared absorption spectra with the help of Gaussian variational wave packets. The excitation is viewed as occurring to a linear combination of basis states corresponding to a Gaussian multiplied by Hermite polynomials of coordinates. Application of the formulas is examplified on HDO isolated in a D2O matrix. A simple approximation is proposed for the fundamental transitions.

Application of spectral quantization to metastable states of C 1A′DCN

Chuljian

Ozment

Simons

1986

The spectral quantization method which was successfully used previously to study bound state energies and wave functions of C 1A′DCN is extended to the low-lying metastable states of this same system. The potential energy surface employed involves the same ab initio calculational data as was used in our earlier classical trajectory and purely quantal studies. Energies and wave functions for the metastable states of DCN obtained by spectral quantization are compared to those achieved in the presumably accurate quantal study. The agreement between the quantal and spectal quantized wave function is not nearly as pleasing for these metastable states as it was for the bound states.