Ab - initio non-adiabatic couplings among three lowest singlet states of H3 +: Construction of multisheeted diabatic potential energy surfaces

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Mukherjee, Bijit^1 ; Mukherjee, Saikat^1 ; Adhikari, Satrajit^1

Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata

700 032, India^1

关键词: Ab initio calculations;    Adiabatic potential energy surface;    Conical intersection;    Diabatic potentials;    Hyperspherical coordinates;    Non adiabatic interactions;    Non-adiabatic coupling;    Scattering calculations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012050/pdf
DOI  :  10.1088/1742-6596/759/1/012050

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

We calculate the adiabatic potential energy surfaces and non-adiabatic interactions among the three lowest singlet states (11A', 21A' and 31A') of H3+in hyperspherical coordinates for a fixed hyperradius, ρ = 9 bohr as functions of hyperangles, θ (0 1A') and the first excited (21A') states exhibit several conical intersections as functions of φ for θ > 70°. Subsequently, we carry out adiabatic to diabatic transformation (ADT) to obtain ADT angles for constructing single-valued, continuous, smooth and symmetric 3 × 3 diabatic potential energy matrix to perform accurate scattering calculations.