Quantum state-to-state dynamics of P(2D) + H2(X1∑+g) → PH(X3∑−) + H(2S) reaction on PH2(X2B1) potential energy surface

Abstract

State-to-state time-dependent quantum dynamics calculations based on graphics processing unit version are carried out to explore P(2D) + H2(X1∑+g) → PH(X3∑−) + H(2S) reaction on PH2(X2B1) potential energy surface. The vibrationally and rotationally resolved reaction probabilities and the total integral cross section (ICS) are calculated. The product of v′ = 0 maintains an absolute advantage in a state-resolved ICS. When the collision energy increases to greater than 0.30 eV, the product of v′ = 1 gradually appears. The state-resolved differential cross sections exhibit approximate forward–backward symmetry and pronounced stochastic behavior for v′ = 0, 1, and 2 across the entire considered collision energy range, which indicates the dominant role of complex reaction mechanism.