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Ab Initio Potentials for the Ground S0 and the First Electronically Excited Singlet S1 States of Benzene-Helium with Application to Tunneling Intermolecular Vibrational States.


ABSTRACT: We present new ab initio intermolecular potential energy surfaces for the benzene-helium complex in its ground (S0) and first excited (S1) states. The coupled-cluster level of theory with single, double, and perturbative triple excitations, CCSD(T), was used to calculate the ground state potential. The excited state potential was obtained by adding the excitation energies S0S1 of the complex, calculated using the equation of motion approach EOM-CCSD, to the ground state potential interaction energies. Analytical potentials are constructed and applied to study the structural and vibrational dynamics of benzene-helium. The binding energies and equilibrium distances of the ground and excited states were found to be 89 cm-1, 3.14 Å and 77 cm-1, 3.20 Å, respectively. The calculated vibrational energy levels exhibit tunneling of He through the benzene plane and are in reasonable agreement with recently reported experimental values for both the ground and excited states [Hayashi, M.; Ohshima, Y. J. Phys. Chem. Lett. 2020, 11, 9745]. Prospects for the theoretical study of complexes with large aromatic molecules and He are also discussed.

SUBMITTER: Shirkov L 

PROVIDER: S-EPMC11299187 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature

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<i>Ab Initio</i> Potentials for the Ground <i>S</i><sub>0</sub> and the First Electronically Excited Singlet <i>S</i><sub>1</sub> States of Benzene-Helium with Application to Tunneling Intermolecular Vibrational States.

Shirkov Leonid L  

The journal of physical chemistry. A 20240717 30


We present new <i>ab initio</i> intermolecular potential energy surfaces for the benzene-helium complex in its ground (<i>S</i><sub>0</sub>) and first excited (<i>S</i><sub>1</sub>) states. The coupled-cluster level of theory with single, double, and perturbative triple excitations, CCSD(T), was used to calculate the ground state potential. The excited state potential was obtained by adding the excitation energies <i>S</i><sub>0</sub> → <i>S</i><sub>1</sub> of the complex, calculated using the e  ...[more]

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