Experimental study on high‐energy surface arc plasma excitation control of cylindrical detached shock wave
Sign Up to like & getrecommendations! Published in 2020 at "Contributions to Plasma Physics"
DOI: 10.1002/ctpp.202000067
Abstract: In this study, an electrical parameter test system and a high‐speed Schlieren system are used to study the control of a cylindrical detached shock wave through high‐energy surface arc plasma excitation. The results show that,… read more here.
Keywords: surface arc; plasma excitation; high energy; energy surface ... See more keywords
Quantum reaction dynamics of C(1D) + HD → CH(CD) + D(H) on the ground state potential energy surface
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25431
Abstract: We present accurate quantum dynamic calculations of the reaction C(1D) + HD on the latest version of the 11A′ potential energy surface [Zhang et al., J. Chem. Phys. 140, 234301 (2014)]. Using a Chebyshev real wave packet… read more here.
Keywords: state; potential energy; energy surface; reaction ... See more keywords
Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02695-9
Abstract: Based on a recently developed analytical full-dimensional potential energy surface describing the gas-phase O(3P) + C2H6 reaction (Espinosa-Garcia et al. in Phys Chem Chem Phys 22:22,591, 2020), thermal rate constants and kinetic isotope effects (KIEs) were studied… read more here.
Keywords: potential energy; energy surface; energy; reaction ... See more keywords
Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3410-0
Abstract: AbstractThe characterization of the seleno-sulfide-bromo systems and the isomerization process on the [H, S, Se, Br] potential energy surface were investigated using state-of-the-art theoretical methods. The CCSD(T) and the MP2 levels of theory were employed… read more here.
Keywords: potential energy; energy surface; exploring potential; energy ... See more keywords
MCTDH study on the reactive scattering of the Cl + HD reaction based on the neural-networks potential energy surface
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2017.11.004
Abstract: Abstract To study the dynamics resonances of the Cl + HD reaction which was proposed to proceed via abstraction mechanism with no clear resonances, we perform dynamics calculations by the multiconfiguration time-dependent Hartree (MCTDH) method based on… read more here.
Keywords: potential energy; energy surface; neural networks; study ... See more keywords
The first potential energy surface and microwave spectra of the Hg–CO 2 complex
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.10.025
Abstract: Abstract The first ab initio potential energy surface of the Hg-CO2 complex was calculated using the single- and double-excitation coupled-cluster theory with a noniterative perturbation treatment of triple ex-citations [CCSD(T)]. The potential had a global… read more here.
Keywords: potential energy; energy surface; energy; surface microwave ... See more keywords
A new accurate potential energy surface for HeTiO system and rotational quenching of TiO due to He collisions
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.06.030
Abstract: Abstract A new accurate ab initio potential energy surface (PES) of the HeTiO system is constructed. The multi-reference configuration interaction with the Davidson correction is used to obtain the energy points, and the neural network… read more here.
Keywords: potential energy; energy surface; hetio system; energy ... See more keywords
A new six-dimensional ab initio potential energy surface and rovibrational spectra for the Ne–H2S complex
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.138156
Abstract: Abstract We report a new six-dimensional potential energy surface of Ne–H2S which includes the Q 1 , Q 2 and Q 3 intramolecular coordinates for the v 1 symmetric stretching, v 2 bending and v… read more here.
Keywords: potential energy; energy surface; six dimensional; energy ... See more keywords
On experimentally locating saddle-points on a potential energy surface from observed dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Mechanical Systems and Signal Processing"
DOI: 10.1016/j.ymssp.2019.05.002
Abstract: Abstract This paper details a new method to estimate the location of unstable equilibria, specifically saddle-points, based on transient trajectories from experiments. We describe a system in which saddle-points (not easily observed in a direct… read more here.
Keywords: saddle points; energy surface; system; potential energy ... See more keywords
Crystal Structure Prediction via Efficient Sampling of the Potential Energy Surface.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.2c00243
Abstract: ConspectusThe crystal structure prediction (CSP) has emerged in recent years as a major theme in research across many scientific disciplines in physics, chemistry, materials science, and geoscience, among others. The central task here is to… read more here.
Keywords: methodology; potential energy; energy; energy surface ... See more keywords
Controlling the Triplet Potential Energy Surface of Bimetallic Platinum(II) Complex by Constructing Structure-Property Relationship: A Theoretical Exploration.
Sign Up to like & getrecommendations! Published in 2023 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c04421
Abstract: For phosphorescent materials, managing the triplet potential energy surface stands for controlling the phosphorescence quantum yield. However, due to the complexity and variability, the triplet potential energy surface can be managed with difficulty. In this… read more here.
Keywords: energy surface; triplet potential; potential energy;