2015/01/09 by Alexander Alijah, Viatcheslav Kokoouline · 11 citations
Chemistry · Physics and Astronomy · #Ab initio #Adiabatic process #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic physics #Chemistry #Conical intersection #Coupling (piping) #Excited state #Ground state #Ion #Jahn–Teller effect #Materials science #Physics #Potential energy #Quantum mechanics #Spectroscopy and Laser Applications #Triplet state #physics.chem-ph
paper · pdf · doi:10.1016/j.chemphys.2015.04.020
published in Chemical Physics 460, 43-50 (Elsevier BV)
arxiv created 2015/01/09 · openalex publication_date 2015/05/08 · arxiv updated 2016/05/25 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the non-Born-Oppenheimer coupling between them. A diabatization procedure transforming the two adiabatic ab initio potential energy surfaces of the triplet-H3+ state into a 2x2 matrix is employed. The diabatization takes into account the non-Born-Oppenheimer coupling and the effect of the geometrical phase due to the conical intersection between the two adiabatic potential surfaces. The results are compared to the calculation involving only the lowest adiabatic potential energy surface of the triplet-H3+ ion and neglecting the geometrical phase. The energy difference between results with and without the non-adiabatic coupling and the geometrical phase is about a wave number for the lowest vibrational levels.