Owens, A;
Yachmenev, A;
(2018)
RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields.
The Journal of Chemical Physics
, 148
(12)
, Article 124102. 10.1063/1.5023874.
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Abstract
In this paper, 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 Schrödinger 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_{3} are discussed.
| Type: | Article |
|---|---|
| Title: | RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.5023874 |
| Publisher version: | https://doi.org/10.1063/1.5023874 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10074846 |
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