Presentation Title

Quantum Chemical Rovibronic Data for c-C3H with Application to the Interstellar Medium

Location

Room 2903

Session Format

Paper Presentation

Research Area Topic:

Natural & Physical Sciences - Chemistry

Abstract

C3H is a known interstellar neutral radical detected in both its linear and cyclic isomers. The c-C3H neutral radical has a known low lying excited state in the 1 eV range that has not been observed in the interstellar medium (ISM). Electronically excited states of known interstellar molecules are viable avenues for exploring their potential role in the diffuse interstellar bands, a series of ultraviolet to near-infrared molecular absorption peaks observed towards multiple stellar objects. Coupled cluster singles, doubles, and perturbative triples is used to compute the geometries and energies of the ground state. Equation of motion (EOM) computations at the CCSD level are used for the excited state. Highly-accurate quartic force fields, fourth-order Taylor series expansion of the potential of the internuclear Hamiltonian, can then be constructed. These provide structural data, vibrational frequencies, and spectroscopic constants. Even though the ground electronic state is known, the new advances in our methodology allow us to provide rovibronic data for the 1 2A1 excited state in addition to the 1 2B2 ground state. These data may be useful in the detection of this radical in its multiple states in the ISM.

Presentation Type and Release Option

Presentation (Open Access)

Start Date

4-16-2016 1:30 PM

End Date

4-16-2016 2:30 PM

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Apr 16th, 1:30 PM Apr 16th, 2:30 PM

Quantum Chemical Rovibronic Data for c-C3H with Application to the Interstellar Medium

Room 2903

C3H is a known interstellar neutral radical detected in both its linear and cyclic isomers. The c-C3H neutral radical has a known low lying excited state in the 1 eV range that has not been observed in the interstellar medium (ISM). Electronically excited states of known interstellar molecules are viable avenues for exploring their potential role in the diffuse interstellar bands, a series of ultraviolet to near-infrared molecular absorption peaks observed towards multiple stellar objects. Coupled cluster singles, doubles, and perturbative triples is used to compute the geometries and energies of the ground state. Equation of motion (EOM) computations at the CCSD level are used for the excited state. Highly-accurate quartic force fields, fourth-order Taylor series expansion of the potential of the internuclear Hamiltonian, can then be constructed. These provide structural data, vibrational frequencies, and spectroscopic constants. Even though the ground electronic state is known, the new advances in our methodology allow us to provide rovibronic data for the 1 2A1 excited state in addition to the 1 2B2 ground state. These data may be useful in the detection of this radical in its multiple states in the ISM.