Dataset Information

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 S₀ → S₁ 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

SUBMITTER: Shirkov L

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

REPOSITORIES: biostudies-literature

ACCESS DATA

Dataset Information

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.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Dataset Information

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.

OmicsDI is part of the ELIXIR infrastructure

Tweets

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.