Quantum reactive scattering study of the S(3P) + NH(X3Σ) → NS(X2Π) + H(2S)/SH(X2Π) + N(4S) reaction on the lowest three (1A′, 1A″, and 3A″) potential energy surfaces: Contribution of HNS/HSN isomerization and spin-forbidden process

- Quantum reactive scattering calculations for S + NH on the lowest three potential energy surfaces.
- Reactive cross sections and product NS vibrational state distributions are calculated.
- Contribution of HNS/HSN isomerization is analyzed with time-dependent wave packet calculations.
- Contribution of singlet-triplet spin-forbidden transition is examined.

Quantum dynamics for the reaction between S(3P) and NH(X3Σ) has been investigated on the lowest three adiabatic 1A′, 1A″, and 3A″ potential energy surfaces, which have been recently developed on the basis of accurate ab initio electronic structure calculations. We employed both time-dependent and time-independent quantum reactive scattering methods. We report collision energy dependence of reactive cross sections and product NS vibrational distributions calculated within adiabatic treatment. The reaction proceeds with a complex-forming mechanism via an initial barrier-less process; however, the results of quantum reactive scattering calculations suggest non-statistical behaviors. The contribution of the HNS/HSN isomerization as well as singlet-triplet spin-forbidden process on the overall reactivity is also discussed.