RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields
Abstract
A general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of field-free rovibrational states for evaluating the rovibrational matrix elements of high-rank Cartesian tensor operators, and for solving the time-dependent Schr\"odinger equation. The effect of the external electric field is treated as a multipole moment expansion truncated at the second hyperpolarizability interaction term. Our fully numerical and computationally efficient method has been implemented in a new program, RichMol, which can simulate the effects of multiple external fields of arbitrary strength, polarization, pulse shape and duration. Illustrative calculations of two-color orientation and rotational excitation with an optical centrifuge of NH are discussed.
Cite
@article{arxiv.1802.07603,
title = {RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields},
author = {Alec Owens and Andrey Yachmenev},
journal= {arXiv preprint arXiv:1802.07603},
year = {2018}
}