Work

Time-dependent density functional theory investigation of the formation of H3+ from alkanes

Year: 2025

Type: article

Abstract: The formation of H3+ from ethane, propane, and butane dications was investigated with time-dependent density-functional theory simulations. This approach offers the benefit of simultaneously addressing nuclear and electronic dynamics, enabling the investigation of electronic excitation, charge transfer, ionization, and nuclear motion. For each dication, we determined the ground-state HOMO, the branching ratios of all dissociation channels, and the mechanism leading to H3+. The simulated branching ratios for ethane and propane are similar, while butane is markedly lower. Ethane follows the minimum-energy pathway (MEP) proposed previously; propane forms H3+ mainly via H2 roaming. In butane, H3+ formation proceeds via both the MEP and H2 roaming, with the H2 roaming pathway being more productive.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0296066

Authors: C. Jiang, Samuel S. Taylor, Kedong Wang, Cody L. Covington, Kalman Varga

Institutions: Vanderbilt University, Henan Normal University, Austin Peay State University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,500

Funders: National Science Foundation, Natural Science Foundation of Henan Province, Division of Materials Research, Office of Advanced Cyberinfrastructure