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RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields
Alec Owens, Andrey Yachmenev
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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 NH₃ are discussed.
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