Globally Accurate Potential Energy Surface for BH2+2(13A′) Using the Switching Function Formalism

A great number of ab initio energy points are calculated using the aug-cc-pV(Q,5)Z basis sets at the multireference configuration interaction level and extrapolated to the complete basis set limit. An exact three-dimensional potential energy surface of the ground-state BH2+ is obtained. A switching function is developed to model the transition of B+(P-3) to B+(S-1) to guarantee the reliable behavior at B+(P-3) + H-2(X-1 Sigma(+)(g)) and BH+(X-2 Sigma(+)) + H(S-2) dissociation limits. The various topographic features of the new global potential energy surface are discussed in detail, showing a good agreement with the previous results from the theory. The quasi-classical trajectory method is utilized to calculate the integral cross sections of the B+(P-3) + H-2(X-1 Sigma(+)(g)) (v = 0, j = 0) -> BH+(X-2 Sigma(+)) + H(S-2) reaction, which can provide another support for of the title surface.

Automated summary

A large number of ab initio energy points were calculated using the aug-cc-pV(Q,5)Z basis sets and extrapolated to the complete basis set limit. An exact potential energy surface of the ground-state BH2+ was obtained, and a switching function was developed to model transitions. The topographic features of the new global potential energy surface were discussed in detail, and integral cross sections of a reaction were calculated using the quasi-classical trajectory method.