Surface hopping simulation of vibrational predissociation of methanol dimer

2012 ◽  
Vol 136 (22) ◽  
pp. 224104 ◽  
Author(s):  
Ruomu Jiang ◽  
Edwin L. Sibert
Keyword(s):  
Surface Hopping ◽  
Vibrational Predissociation

scholarly journals Study of the Vibrational Predissociation of the NeBr2 Complex by Computational Simulation Using the Trajectory Surface Hopping Method

Mathematics ◽  
2020 ◽  
Vol 8 (11) ◽  
pp. 2029
Author(s):  
Ernesto García-Alfonso ◽  
Maykel Márquez-Mijares ◽  
Jesús Rubayo-Soneira ◽  
Nadine Halberstadt ◽  
Kenneth C. Janda ◽  
...  
Keyword(s):  
Energy Surface ◽  
Computational Simulation ◽  
Kinetic Mechanism ◽  
Experimental Methods ◽  
Classical Dynamics ◽  
Vibrational States ◽  
Surface Hopping ◽  
Vibrational Predissociation ◽  
New Information ◽  
Rotational Distribution

The vibrational predissociation of NeBr2 has been studied using a variety of theoretical and experimental methods, producing a large number of results. It is therefore a useful system for comparing different theoretical methods. Here, we apply the trajectory surface hopping (TSH) method that consists of propagating the dynamics of the system on a potential energy surface (PES) corresponding to quantum molecular vibrational states with possibility of hopping towards other surfaces until the van der Waals bond dissociates. This allows quantum vibrational effects to be added to a classical dynamics approach. We have also incorporated the kinetic mechanism for a better compression of the evolution of the complex. The novelty of this work is that it allows us to incorporate all the surfaces for (v=16,17,…,29) into the dynamics of the system. The calculated lifetimes are similar to those previously reported experimentally and theoretically. The rotational distribution, the rotational energy and jmax are in agreement with other works, providing new information for this complex.

Application of trajectory surface hopping to vibrational predissociation

1997 ◽  
Vol 280 (3-4) ◽  
pp. 185-188 ◽  
Author(s):  
A. Bastida ◽  
J. Zuñiga ◽  
A. Requena ◽  
I. Sola ◽  
N. Halberstadt ◽  
...  
Keyword(s):  
Surface Hopping ◽  
Vibrational Predissociation

Product state distributions for the vibrational predissociation of NeCl2

1989 ◽  
Vol 90 (5) ◽  
pp. 2605-2616 ◽  
Author(s):  
Joseph I. Cline ◽  
N. Sivakumar ◽  
Dwight D. Evard ◽  
Craig R. Bieler ◽  
Brian P. Reid ◽  
...  
Keyword(s):  
Product State ◽  
Vibrational Predissociation

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

scholarly journals Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

2020 ◽  
Vol 221 ◽  
pp. 501-525 ◽  
Author(s):  
Soumya Ghosh ◽  
Samuele Giannini ◽  
Kevin Lively ◽  
Jochen Blumberger
Keyword(s):  
Charge Transfer ◽  
Polymer Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Different Temperatures ◽  
Ring Polymer ◽  
Adiabatic Dynamics

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

New energy-based decoherence correction approaches for trajectory surface hopping

2020 ◽  
Vol 33 (5) ◽  
pp. 603-612
Author(s):  
Bing-yang Xiao ◽  
Jia-bo Xu ◽  
Lin-jun Wang
Keyword(s):  
Surface Hopping ◽  
New Energy

scholarly journals Consecutive Vibrational Redistribution and Predissociation Processes in s-Tetrazine–Argon Van Der Waals Complexes

1983 ◽  
Vol 2 (3-4) ◽  
pp. 125-135 ◽  
Author(s):  
J. J. F. Ramaekers ◽  
L. B. Krijnen ◽  
H. J. Lips ◽  
J. Langelaar ◽  
R. P. H. Rettschnick
Keyword(s):  
Decay Time ◽  
Van Der Waals ◽  
Stagnation Pressure ◽  
Van Der Waals Complexes ◽  
Supersonic Expansion ◽  
Vibrational Predissociation ◽  
Out Of Plane ◽  
Spectrally Resolved ◽  
Plane Mode

s-Tetrazine argon complexes T−Arn (n = 1, 2) are formed in a supersonic expansion of argon seeded with s-tetrazine. The expansion was conducted through a nozzle of 50 or 100 μm with an argon stagnation pressure between 1 and 1.5 bar. From spectrally resolved measurements it is clear that vibrational redistribution processes as well as vibrational predissociation processes take place after SVL excitation within the complex.From rise and decay time experiments it can be concluded, that after excitation of the 6a1 complex level, the above mentioned processes are consecutive and not parallel. It appears that the out of plane mode 16a couples with the Van der Waals stretching mode. The predissociation rate of the 16a2 complex is observed to be 2.3 × 109 s−1.

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