Newly Implemented Parallel TDDVR Method for Quantum-Classical Investigation of the Pentafluorobenzene Radical Cation (C <sub>6</sub> HF <sub>5</sub> <sup>+</sup> )
. The simulated PE and REMPI spectra show very good agreement with experimental benchmarks. The predicted MATI spectrum illustrates the extensive spectral broadening caused by strong vibronic coupling (VC). This work validates the parallel TDDVR method as an efficient and reliable tool for simulating complex nonadiabatic dynamics and spectroscopy in polyatomic systems, effectively bridging high-level theoretical simulations with ultrafast experimental spectroscopy.
Authors
- Subhankar Sardar (ORCID: https://orcid.org/0000-0003-1546-0301)
Institutions
- Platt College (US)
Publication Details
- Journal
- The Journal of Physical Chemistry A
- Published
- 2026-04-06
- DOI
- https://doi.org/10.1021/acs.jpca.5c07225
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00