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High-fidelity first principles nonadiabaticity: Diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics
Nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has
increasingly been shown to play an important role in chemical processes, particularly those …
increasingly been shown to play an important role in chemical processes, particularly those …
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
A detailed kinetic submechanism for OH∗ chemiluminescence in hydrogen combustion revisited. Part 2
In this series of two papers, we present a novel physically sound kinetic submechanism
aimed at modeling the formation and decay of chemiluminescent (electronically excited) …
aimed at modeling the formation and decay of chemiluminescent (electronically excited) …
Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2
Abstract The Born–Oppenheimer approximation, assuming separable nuclear and
electronic motion, is widely adopted for characterizing chemical reactions in a single …
electronic motion, is widely adopted for characterizing chemical reactions in a single …
Dynamical outcomes of quenching: Reflections on a conical intersection
This review focuses on experimental studies of the dynamical outcomes following collisional
quenching of electronically excited OH A 2Σ+ radicals by molecular partners. The …
quenching of electronically excited OH A 2Σ+ radicals by molecular partners. The …
[HTML][HTML] Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH …
Y Shu, J Kryven… - The Journal of …, 2019 - pubs.aip.org
We have employed extended multiconfiguration quasidegenerate perturbation theory,
fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global …
fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global …
On the nonadiabatic collisional quenching of OH (A) by H 2: a four coupled quasi-diabatic state description
A four-state diabatic potential energy matrix (DPEM), Hd, for the description of the
nonadiabatic quenching of OH (A2Σ+) by collisions with H2 is reported. The DPEM is …
nonadiabatic quenching of OH (A2Σ+) by collisions with H2 is reported. The DPEM is …
[HTML][HTML] Direct production of OH radicals upon CH overtone activation of (CH3) 2COO Criegee intermediates
Ozonolysis of alkenes, a principle non-photolytic source of atmospheric OH radicals,
proceeds through unimolecular decay of energized carbonyl oxide intermediates, known as …
proceeds through unimolecular decay of energized carbonyl oxide intermediates, known as …
Quasiclassical trajectory study of the postquenching dynamics of OH AΣ2+ by H2/D2 on a global potential energy surface
B Fu, E Kamarchik, JM Bowman - The Journal of chemical physics, 2010 - pubs.aip.org
Quasiclassical trajectory study of the postquenching dynamics of OH AΣ2+ by H2/D2 on a global
potential energy surface | The Journal of Chemical Physics | AIP Publishing Skip to Main …
potential energy surface | The Journal of Chemical Physics | AIP Publishing Skip to Main …
Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A 2Σ+) by H2 Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential …
We present a new full‐dimensional diabatic potential energy matrix (DPEM) for
electronically nonadiabatic collisions of OH (A 2Σ+) with H2, and we calculate the …
electronically nonadiabatic collisions of OH (A 2Σ+) with H2, and we calculate the …