On the Quantization of the Electronic Non-Adiabatic Coupling Terms: The H+H2 System as a Case Study

摘要: In this article we present a survey of the various conical intersections which govern potential transitions between three lower electronic states for title molecular system. It was revealed that these states, given fixed HH distance, RHH, usually form four intersections: two and upper states. One is well-known equilateral D3h ci others are, essentially, C2v cis: them located on symmetry line perpendicular to axis (like ci) other are both sides in way twin cis. The study carried out RHH-values, namely, RHH=0.74 0.4777 A.