Photodissociation dynamics of propyne at 193 nm: a trajectory surface hopping study

2016 ◽  
Vol 18 (11) ◽  
pp. 8219-8227 ◽  
Author(s):  
Subhendu Ghosh ◽  
Akshaya Kumar Rauta ◽  
Biswajit Maiti
Keyword(s):  
Electronic State ◽  
Excited Singlet ◽  
Surface Hopping ◽  
193 Nm ◽  
State 1

Photodissociation dynamics of propyne at 193 nm are studied using the fewest switches nonadiabatic trajectory surface hopping method on its first excited singlet electronic state (11A′′).

S1←S0 vibronic spectra and structure of cyclopropanecarboxaldehyde molecule in the S1 lowest excited singlet electronic state

2016 ◽  
Vol 184 ◽  
pp. 341-352 ◽  
Author(s):  
I.A. Godunov ◽  
N.N. Yakovlev ◽  
R.V. Terentiev ◽  
D.V. Maslov ◽  
V.A. Bataev ◽  
...  
Keyword(s):  
Electronic State ◽  
Excited Singlet ◽  
Vibronic Spectra

Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?

2017 ◽  
Vol 19 (9) ◽  
pp. 6579-6593 ◽  
Author(s):  
Aurelie Perveaux ◽  
Maxime Lorphelin ◽  
Benjamin Lasorne ◽  
David Lauvergnat
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Electronic State ◽  
Intramolecular Proton Transfer ◽  
Reaction Pathways ◽  
Excited Singlet

The photodynamics of 3-hydroxychromone in its first-excited singlet electronic state (bright state of ππ* character) is investigated with special emphasis given to two types of reaction pathways: the excited-state intramolecular-proton-transfer coordinate and the hydrogen-torsion coordinate linking the excited cis and trans isomers.

Evaluation of Mixed Quantum-Classical Molecular Dynamics on cis‐Azobenzene Photoisomerization

2021 ◽  
Author(s):  
Diandong Tang ◽  
Lin Shen ◽  
Wei-hai Fang
Keyword(s):  
Molecular Dynamics ◽  
Electronic State ◽  
Quantitative Prediction ◽  
Surface Hopping ◽  
Ultrafast Processes ◽  
Nonadiabatic Transitions ◽  
Classical Molecular Dynamics ◽  
Molecular Dynamics Methods

The quantitative prediction on nonadiabatic transitions between different electronic state is important to understand ultrafast processes in photochemistry. A variety of mixed quantum-classical molecular dynamics methods such as surface hopping...

Importance of intersystem crossing in the C(3P) + SiH4 reaction

2020 ◽  
Vol 22 (16) ◽  
pp. 8418-8426
Author(s):  
Mrinmoy Mandal ◽  
Prabhash Mahata ◽  
Biswajit Maiti
Keyword(s):  
Electronic State ◽  
Intersystem Crossing ◽  
Surface Hopping ◽  
Direct Dynamics

The contribution of intersystem crossing (ISC) in the C(3P) + SiH4 reaction that leads to products formation in the singlet electronic state is investigated using a direct dynamics trajectory surface hopping (TSH) method with Tully's fewest switches algorithm.

Investigation of Nonadiabatic Dynamics in Photolysis of Methyl Nitrate (CH3ONO2) by On-the-fly Surface Hopping Simulation

2021 ◽  
Author(s):  
Juanjuan Zhang ◽  
Jiawei Peng ◽  
Deping Hu ◽  
Zhenggang Lan
Keyword(s):  
Electronic State ◽  
Nonadiabatic Dynamics ◽  
Conical Intersections ◽  
Surface Hopping ◽  
Methyl Nitrate

The photolysis mechanism of methyl nitrate (CH3ONO2) was studied using the on-the-fly surface hopping dynamics at the XMS-CASPT2 level. Several critical geometries, including electronic state minima and conical intersections, were...

The structure of 2-methylpropanal molecule in the S1 lowest excited singlet electronic state: theoretical and experimental studies

2018 ◽  
Vol 30 (2) ◽  
pp. 529-544 ◽  
Author(s):  
I. A. Godunov ◽  
R. V. Terentiev ◽  
D. V. Maslov ◽  
N. N. Yakovlev ◽  
V. A. Bataev ◽  
...  
Keyword(s):  
Electronic State ◽  
Experimental Studies ◽  
Excited Singlet

scholarly journals The electronic state‐selective photodissociation of CH2BrI at 248, 210, and 193 nm

1987 ◽  
Vol 86 (4) ◽  
pp. 2051-2074 ◽  
Author(s):  
L. J. Butler ◽  
E. J. Hintsa ◽  
S. F. Shane ◽  
Y. T. Lee
Keyword(s):  
Electronic State ◽  
193 Nm
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