N (4S/2D)+ N2: accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics
N 2 (Σ g+ 1) interactions via accurate electronic structure calculations and study of the
involved exchange reactions. A 2× 2 diabatic representation of the potential energy surface …
involved exchange reactions. A 2× 2 diabatic representation of the potential energy surface …
Nonadiabatic quantum dynamics calculations for the N+ NH→ N 2+ H reaction
Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces
(PESs)(12A′ and 22A′) and also adiabatic quantum calculations on the lowest adiabatic …
(PESs)(12A′ and 22A′) and also adiabatic quantum calculations on the lowest adiabatic …
Accurate Potential Energy Surface for Quartet State HN2 and Interplay of N(4S) + NH(X̃3Σ–) versus H + N2(A3Σu+) Reactions
A global potential energy surface for the lowest quartet state of HN2 is reported for the first
time from accurate multireference ab initio calculations extrapolated to the complete basis …
time from accurate multireference ab initio calculations extrapolated to the complete basis …
The state-to-state dynamics of the N + NH(3Σ−) → N2(X1 Σg+) + H reaction: based on a new global potential energy surface
Z Zhu, Y Feng, W Li - Molecular Physics, 2023 - Taylor & Francis
A new global potential energy surface (PES) of the ground state of the HN2 system is built
using the neural network method. The aug-cc-pVQZ basis set for the H atom, cc-pwCVQZ …
using the neural network method. The aug-cc-pVQZ basis set for the H atom, cc-pwCVQZ …
Adiabatic quantum dynamics calculations of the rate constant for the N+ NH→ N2+ H reaction
H Yang, AJC Varandas - Chemical Physics Letters, 2010 - Elsevier
We present quantum mechanical calculations for the title reaction employing an adiabatic
time-dependent wavepacket method. The initial state specified rate constants calculated …
time-dependent wavepacket method. The initial state specified rate constants calculated …
The validities of centrifugal sudden approximations in chemical reaction dynamics
T Chu, D Liang, J Xu, S Dong - International Journal of …, 2015 - Wiley Online Library
In this review article, we discuss and analyze the validities of centrifugal sudden (CS)
approximations in chemical reactions, with emphasis on the recent progress in the …
approximations in chemical reactions, with emphasis on the recent progress in the …
The investigation of nonadiabatic effects for the N + ND → N2 + D reaction
AJ Zhang, GZ He - International Journal of Quantum Chemistry, 2012 - Wiley Online Library
Nonadiabatic quantum dynamical calculations have been carried out on the two coupled
potential energy surfaces (12A′ and 22A′)(Mota et al., J Theor Comput Chem 2009, 8 …
potential energy surfaces (12A′ and 22A′)(Mota et al., J Theor Comput Chem 2009, 8 …
Adiabatic wavepacket dynamics study of the N+ NH→ N2+ H reaction on the ground-state potential energy surface
H Yang, M Ge, Y Zheng - Chemical Physics Letters, 2014 - Elsevier
Quantum dynamics calculations are reported for N+ NH→ N 2+ H reaction on the lowest
doublet state potential energy surface of HN 2 [26]. The calculations have been performed …
doublet state potential energy surface of HN 2 [26]. The calculations have been performed …
QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION N + NH (v = 0–3, j=0) → N2 + H
Z Xu, Y Wang, R Lu - Journal of Theoretical and Computational …, 2013 - World Scientific
The quasi-classical trajectory (QCT) calculations have been carried out for the reaction N+
NH (v= 0–3, j= 0)→ N2+ H on the ground state of double many-body expansion (DMBE) …
NH (v= 0–3, j= 0)→ N2+ H on the ground state of double many-body expansion (DMBE) …