July 9, 2024

An Exhaustive Quantum-Classical Study of C6F6+ Using the Newly Formulated Parallel TDDVR Method

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We recently implemented our parallelized quantum-classical dynamical approach, known as the Time-Dependent Discrete Variable Representation (TDDVR) method, which is applied to the spectroscopically important hexafluorobenzene (HFBz) radical cation, where several conical intersections exist in their seven lowest excited electronic states (S

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Subhankar Sardar (Tue,) studied this question.

www.synapsesocial.com/papers/68e60e4db6db6435875a13c2 — DOI: https://doi.org/10.1021/acs.jpca.4c02108

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Subhankar Sardar

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The Journal of Physical Chemistry A

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An Exhaustive Quantum-Classical Study of C6F6+ Using the Newly Formulated Parallel TDDVR Method

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Abstract

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