Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach

• Published in: The Journal of chemical physics Vol. 147; no. 7; p. 074105
• Main Authors: Ghosh, Sandip, Mukherjee, Saikat, Mukherjee, Bijit, Mandal, Souvik, Sharma, Rahul, Chaudhury, Pinaki, Adhikari, Satrajit
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 21.08.2017
• Subjects: Adiabatic flow; Angular momentum; Charge transfer; Collision dynamics; Helicity; Mathematical analysis; Potential energy; Quantum numbers; Rate constants; Time dependence; Workability

The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison wit...