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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Nonadiabatic dynamics within time-dependent density functional tight binding method.

Roland Mitrić¹, Ute Werner, Matthias Wohlgemuth

¹Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany. mitric@zedat.fu-berlin.de

The Journal of Physical Chemistry. A

|August 26, 2009

Summary

This summary is machine-generated.

We developed a new computational method for studying molecular dynamics, applied to microsolvated adenine. Water significantly speeds up excited state relaxation in adenine, influencing its photochemistry.

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Area of Science:

Computational Chemistry
Photochemistry
Molecular Dynamics

Background:

Ultrafast excited state dynamics are crucial for understanding molecular behavior.
Accurate simulation of complex molecular systems requires advanced computational methods.

Purpose of the Study:

To implement and validate a novel nonadiabatic molecular dynamics method.
To investigate the excited state dynamics of microsolvated adenine.

Main Methods:

Time-dependent density functional tight binding (TDDFTB) method.
Tully's stochastic surface hopping algorithm.
Simulation of microsolvated adenine excited state dynamics.

Main Results:

The method accurately simulates ultrafast excited state dynamics.
Water accelerates relaxation from the S(3) to S(1) state (16 fs).
Radiationless decay to the ground state occurs with a time constant of 200 fs.

Conclusions:

The developed method is applicable to complex molecular systems.
Microsolvation significantly impacts adenine's photophysical properties.
Understanding these dynamics is key for photochemistry and photobiology.