Born oppenheimer and renner teller quantum dynamics of the ND + D reaction

Highlights: • Born- Oppenheimer (BO) and Renner Teller (RT) time dependent quantum dynamics studies of the ND + D reaction are performed. • The dynamics calculations are made considering the electronic states ${\stackrel{\sim }{X}}^2{B}_1$ and ${\stackrel{\sim }{A}}^2{A}_1$ and Coriolis Couplings (CC). • The BO-CC and RT- CC results are compared. • The RT-CC thermal reaction rate constant is in a good agreement with previous studies. -- Abstract: The Born Oppenheimer (BO) and Renner Teller (RT) time dependent quantum dynamics are investigated for the reaction $\text{ND}\left(a^1\Delta \right)+{\text{D}}^{\prime }\left({}^{\text{2}}\text{S}\right)$, considering the NH₂ electronic states ${\stackrel{\sim }{X}}^2{B}_1$ and ${\stackrel{\sim }{A}}^2{A}_1$. The introduction of RT effects opens the possibility of studying not only the adiabatic reactions (depletion- A N(²D) + D₂(a¹Δ) and Exchange ND'+(a¹Δ) + D) but also non-adiabatic ones (quenching + exchange $N{D}^{\prime }\left(X^3{\Sigma }^{-}\right)+D$, depletion- X N(⁴S) + D₂(a¹Δ)). The initial state resolved reaction probabilities, cross sections, and rate constants are obtained considering the Coriolis Coupling (CC) interactions for all the reactions above. To point out the role of RT and CC effect, we compared our results with experimental and semi- classical data.