Journal Article

PreJuSER-15679

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method

Eckert-Maksic, M. ; Vazdar, M. ; Ruckenbauer, M. ; Barbatti, M. ; Müller, T.FZJ* ; Lischka, H.

2010
RSC Publ. Cambridge

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Please use a persistent id in citations: doi:10.1039/c0cp00174k

Abstract: The short-time photodynamics (2 ps) of formamide embedded into an Ar matrix starting from the low-lying singlet excited S(1) (n(0)π*) and S(2) (ππ*) states were explored using a nonadiabatic photodynamics QM/MM approach. The interaction between formamide and the Ar matrix is taken into account at the MM level by means of Lennard-Jones potentials. This is the first example of exploring photodissociation of formamide with full nonadiabatic dynamics in a matrix and it nicely illustrates importance of considering environmental effects on photodissociation behavior of the peptide bond. It is shown that embedding of the formamide molecule in the argon matrix has strong impact on the outcome of the process. This is illustrated by formation of the 1:1 complex between ammonia and CO and prevention of full separation of the NH(2)˙ and HCO˙ subunits in the NH(2)˙ + HCO˙ radical pair. In addition, the argon matrix strongly influences the lifetime of the S(1) state, which increases by 211 fs relative to the gas phase.

Keyword(s): J

Note: M. E-M. and M. V. acknowledge support by the Ministry of Science, Education and Sport of Croatia through the project 098-0982933-2920. The work in Austria (M. B, M. R. and H. L.) was supported by the Austrian Science Fund within the framework of the Special Research Program F16 (ADLIS) and Project P18411-N19. The support by the COST D37 action, WG0001-06 and the WTZ treaty between Austria and Croatia (Project No. HR17/2008) is also acknowledged. The calculations were performed on the Vienna Scientific Cluster and on the Isabella cluster in Computing Center of the University of Zagreb (SRCE).

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Contributing Institute(s):

1. Jülich Supercomputing Centre (JSC)

Research Program(s):

1. Scientific Computing (FUEK411) (FUEK411)
2. 411 - Computational Science and Mathematical Methods (POF2-411) (POF2-411)

Appears in the scientific report 2010

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Database coverage:
; JCR ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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