A global CHIPR potential energy surface of PH₂(X²B₁) via extrapolation to the complete basis set limit and the dynamics of P(²D) + H₂(X¹Σ+g) → PH(X³Σ⁻) + H(²S)

Abstract

A global potential energy surface (PES) for the electronic ground state of PH2 (X2B1) is reported based on accurate ab initio energy points and analytically modelled using the combined-hyperbolic-inverse-power-representation (CHIPR)...

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2

“…Such difference corresponds to different PECs of the B 3 u Sstate, in which we considered the avoided crossing with the E 3 u Sstate. To better reproduce the spectrum of the Schumann-Runge band, we use the CHIPR program (Rocha & Varandas 2019Chen et al 2022Chen et al , 2023Li et al 2022Li et al , 2023 in combination with experimental energy levels (Krupenie 1972) to refine the PECs of the B 3 u Sand X 3 g Sstates. Here, we present a brief overview for the theory of this method.…”

An accurate NH2(X2A′′) CHIPR potential energy surface via extrapolation to the complete basis set limit and dynamics of the N(2D) + H2(X1Σ+g) reaction

“…With potential energies extrapolated to the CBS limit, the V N( 2 D) equals to 0.08765 E h , which agrees well with the experimental value 42 of 0.08759 E h . The f (R) is assumed as the following form 26,41,43…”

“…With potential energies extrapolated to the CBS limit, the V N( 2 D) equals to 0.08765 E h , which agrees well with the experimental value 42 of 0.08759 E h . The f ( R ) is assumed as the following form 26,41,43 f ( R ) = h ( R 1 ) g ( r 1 ) g ( r 1 ) = 0.5{1 + tanh[ α 0 ( r 1 − r 0 1 )]}where R 1 is the H–H bond length, r 1 is the length from the N atom to the center of the mass for H–H. In the N( 2 D) + H 2 (X 1 Σ + g ) channel, the function h ( R 1 ) ensures the decay from the N( 2 D) state to the N( 4 S) state as the H–H bond length increases.…”