Calculation of infrared absorption spectra using Gaussian variational wave packets.
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.
Buch
Victoria
V
Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel.