简历详情

Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

The quasi-classical trajectory predicts the rate coefficient of the OH + HO2 → H2O + O2 reaction based on a full dimensional accurate PIP-NN PES, which is fit to 108 000 points calculated at the CCSD(T)-F12a/AVTZ level.

期刊: Physical Chemistry Chemical Physics  2019
作者: Jun Li,Daiqian Xie,Hongwei Song,Mengna Bai,Yang Liu
DOI:10.1039/c9cp01553a

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH

The underlying energy flow accounts for the disparate efficiencies of the two stretching modes of the reactant H2O.

期刊: Physical Chemistry Chemical Physics  2018
作者: Minghui Yang,Jun Li,Hongwei Song,Yang Liu,Mengna Bai,Leilei Ping,Yongfa Zhu
DOI:10.1039/c8cp00938d

Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

The first accurate PES for the OH + H2O reaction is developed by using the permutation invariant polynomial-neural network method to fit ∼48 000 CCSD(T)-F12a/AVTZ calculated points.

期刊: Physical Chemistry Chemical Physics  2017
作者: Jun Li,Dandan Lu,Mengna Bai
DOI:10.1039/c7cp02656k

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

RPMD rate coefficients are consistent with exact QM calculations, indicating that a reliable potential energy surface is desirable to reproduce experiment.

期刊: Physical Chemistry Chemical Physics  2016
作者: Jun Li,Yongle Li,Dandan Lu,Mengna Bai
DOI:10.1039/c6cp03306g