scholarly journals Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals

2019 ◽  
Vol 21 (2) ◽  
pp. 692-701 ◽  
Author(s):  
Meilani Wibowo ◽  
Maurizio Persico ◽  
Giovanni Granucci
Keyword(s):  
Quantum Yield ◽  
Nonadiabatic Dynamics ◽  
Singlet Fission ◽  
Surface Hopping ◽  
Dynamics Simulations

Singlet fission mechanism and quantum yield for a thienoquinodal compound from surface hopping simulations.

scholarly journals Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

2020 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electron Attachment ◽  
Complex Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Molecular Systems ◽  
Out Of Plane ◽  
Dynamics Simulations ◽  
Energy Surfaces

<p>Despite the continuous development of theoretical methodologies for describing nonadiabatic dynamics of molecular systems, there is a lack of approaches for processes where the norm of the wave function is not conserved, i.e., when an imaginary potential accounts for some irreversible decaying mechanism. Current approaches rely on building potential energy surfaces of reduced dimensionality, which is not optimal for more involving and realistic multidimensional problems. Here, we present a novel methodology for describing the dynamics of complex-valued molecular Hamiltonians, which is a generalisation of the trajectory surface hopping method. As a first application, the complex surface fewest switches surface hopping (CS-FSSH) method was employed to survey the relaxation mechanisms of the shape resonant anions of iodoethene. We have provided the first detailed and dynamical picture of the p*/s* mechanism of dissociative electron attachment in halogenated unsaturated compounds, which is believed to underlie electron-induced reactions of several molecules of interest. Electron capture into the p* orbital promotes C=C stretching and out-of-plane vibrations, followed by charge transfer from the double bond into the s* orbital at the C-I bond, and, finally, release of the iodine ion, all within only 15 fs. On-the-fly dynamics simulations of a vast class of processes can be envisioned with the CS-FSSH methodology, including autoionisation from transient anions, core-ionised and superexcited states, Auger and interatomic Coulombic decay, and time-dependent luminescence.</p>

scholarly journals Highly efficient surface hopping dynamics using a linear vibronic coupling model

2019 ◽  
Vol 21 (1) ◽  
pp. 57-69 ◽  
Author(s):  
Felix Plasser ◽  
Sandra Gómez ◽  
Maximilian F. S. J. Menger ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Internal Conversion ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Intersystem Crossing ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Highly Efficient ◽  
Dynamics Simulations

A highly efficient protocol for performing nonadiabatic dynamics simulations is implemented and applied to ultrafast internal conversion and intersystem crossing in various molecules.

scholarly journals Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations

2015 ◽  
Vol 17 (15) ◽  
pp. 9687-9697 ◽  
Author(s):  
Shu-Hua Xia ◽  
Bin-Bin Xie ◽  
Qiu Fang ◽  
Ganglong Cui ◽  
Walter Thiel
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Dynamics Simulations

The combined electronic structure computations and nonadiabatic dynamics simulations show that excited-state intramolecular proton transfer to carbon atoms can be ultrafast.

Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study

2015 ◽  
Vol 17 (29) ◽  
pp. 19012-19020 ◽  
Author(s):  
Marin Sapunar ◽  
Aurora Ponzi ◽  
Sermsiri Chaiwongwattana ◽  
Momir Mališ ◽  
Antonio Prlj ◽  
...  
Keyword(s):  
Excitation Wavelength ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Bond Dissociation ◽  
Dynamics Simulations

The excitation wavelength dependent photodynamics of pyrrole are investigated by surface-hopping nonadiabatic dynamics simulations. The results are explained in terms of correct Rydberg–valence interaction in the lowest B2 state.

scholarly journals Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

2020 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electron Attachment ◽  
Complex Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Molecular Systems ◽  
Out Of Plane ◽  
Dynamics Simulations ◽  
Energy Surfaces

<p>Despite the continuous development of theoretical methodologies for describing nonadiabatic dynamics of molecular systems, there is a lack of approaches for processes where the norm of the wave function is not conserved, i.e., when an imaginary potential accounts for some irreversible decaying mechanism. Current approaches rely on building potential energy surfaces of reduced dimensionality, which is not optimal for more involving and realistic multidimensional problems. Here, we present a novel methodology for describing the dynamics of complex-valued molecular Hamiltonians, which is a generalisation of the trajectory surface hopping method. As a first application, the complex surface fewest switches surface hopping (CS-FSSH) method was employed to survey the relaxation mechanisms of the shape resonant anions of iodoethene. We have provided the first detailed and dynamical picture of the π*/σ* mechanism of dissociative electron attachment in halogenated unsaturated compounds, which is believed to underlie electron-induced reactions of several molecules of interest. Electron capture into the π* orbital promotes C=C stretching and out-of-plane vibrations, followed by charge transfer from the double bond into the σ* orbital at the C-I bond, and, finally, release of the iodine ion, all within only 15 fs. On-the-fly dynamics simulations of a vast class of processes can be envisioned with the CS-FSSH methodology, including autoionisation from transient anions, core-ionised and superexcited states, Auger and interatomic Coulombic decay, and time-dependent luminescence.</p>

Singlet fission in covalent dimers of methylene-locked 1,3-diphenyl-isobenzofuran: semiclassical simulations of nonadiabatic dynamics

2021 ◽  
Vol 9 (38) ◽  
pp. 21897-21909
Author(s):  
Davide Accomasso ◽  
Giovanni Granucci ◽  
Maurizio Persico
Keyword(s):  
Mutual Arrangement ◽  
Nonadiabatic Dynamics ◽  
Singlet Fission ◽  
Surface Hopping ◽  
Covalently Linked

Surface hopping investigation of singlet fission in covalently linked dimers: impact of the mutual arrangement.

Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (46) ◽  
pp. 39542-39552 ◽  
Author(s):  
Wanqing Gao ◽  
Le Yu ◽  
Xiaolei Zheng ◽  
Yibo Lei ◽  
Chaoyuan Zhu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dynamics Simulation ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Dynamics Simulations

On-the-fly trajectory surface hopping dynamics simulations on the cis ↔ trans photoisomerization mechanisms of bridged-azobenzene upon S1 excitation at the CASSCF level.

scholarly journals Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

2020 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electron Attachment ◽  
Complex Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Molecular Systems ◽  
Out Of Plane ◽  
Dynamics Simulations ◽  
Energy Surfaces

<p>Despite the continuous development of theoretical methodologies for describing nonadiabatic dynamics of molecular systems, there is a lack of approaches for processes where the norm of the wave function is not conserved, i.e., when an imaginary potential accounts for some irreversible decaying mechanism. Current approaches rely on building potential energy surfaces of reduced dimensionality, which is not optimal for more involving and realistic multidimensional problems. Here, we present a novel methodology for describing the dynamics of complex-valued molecular Hamiltonians, which is a generalisation of the trajectory surface hopping method. As a first application, the complex surface fewest switches surface hopping (CS-FSSH) method was employed to survey the relaxation mechanisms of the shape resonant anions of iodoethene. We have provided the first detailed and dynamical picture of the π*/σ* mechanism of dissociative electron attachment in halogenated unsaturated compounds, which is believed to underlie electron-induced reactions of several molecules of interest. Electron capture into the π* orbital promotes C=C stretching and out-of-plane vibrations, followed by charge transfer from the double bond into the σ* orbital at the C-I bond, and, finally, release of the iodine ion, all within only 15 fs. On-the-fly dynamics simulations of a vast class of processes can be envisioned with the CS-FSSH methodology, including autoionisation from transient anions, core-ionised and superexcited states, Auger and interatomic Coulombic decay, and time-dependent luminescence.</p>

Trajectory surface hopping molecular dynamics simulations for retinal protonated Schiff-base photoisomerization

2021 ◽  
Author(s):  
Yuxiu Liu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Schiff Base ◽  
Quantum Yield ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Potential Energy Surfaces ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Dynamics Simulations ◽  
Energy Surfaces

A global-switching trajectory surface hopping method on TDDFT potential energy surfaces has been used to simulate complex conical intersection networks and to predict photoproduct quantum yield distributions for a real RPSB system.

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.

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