The on-the-fly Surface-Hopping Program System NEWTON-X: Application to ab initio Simulation of the Nonadiabatic Photodynamics of Benchmark Systems

Mario Barbatti, Hans Lischka (Korresp. Autor*in), Matthias Ruckenbauer, Mirjana Eckert-Maksic, Giovanni Granucci, Maurizio Persico, Mario Vazdar

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

Abstract

The great importance of ultrafast phenomena in photochemistry and photobiology has made dynamics simulations an essential methodology in these areas. In this work, we present the Newton-X program package containing a new implementation of a direct dynamics approach to perform adiabatic (Born-Oppenheimer) and nonadiabatic simulations. The nonadiabatic dynamics is based on Tully's surface hopping approach. The program has been developed with the aim of 1) to create a flexible tool to be used in connection with a multitude of third-party electronic-structure program packages and 2) to provide the most common options for excited-state dynamics simulations. Benchmark calculations on the nonadiabatic dynamics are presented for the methaniminium, butatriene and pentadieniminium cations. The simulation of UV absorption spectra is presented for the methaniminium cation and pyrazine.
OriginalspracheEnglisch
Seiten (von - bis)228-240
Seitenumfang13
FachzeitschriftJournal of Photochemistry and Photobiology A: Chemistry
Jahrgang190
PublikationsstatusVeröffentlicht - 2007

ÖFOS 2012

  • 104022 Theoretische Chemie

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