Quantum initial value representation simulation of water trimer far infrared absorption spectrum.
We extend the technique of quantum propagation on a grid of trajectory guided coupled coherent states to simulate experimental absorption spectra. The approach involves calculating the thermally averaged dipole moment autocorrelation function by means of quantum propagation in imaginary time. The method is tested on simulation of the far infrared spectrum of water trimer based on a three-dimensional model potential. Results are in good agreement with experiment and with other calculations.
Shalashilin
D V
DV
Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom. dmitry.shalashilin@chem.ox.ac.uk
Child
M S
MS
Clary
D C
DC