Exploring control landscapes for laser-driven molecular fragmentation

2013 ◽  
Vol 139 (14) ◽  
pp. 144201 ◽  
Author(s):  
Katharine Moore Tibbetts ◽  
Xi Xing ◽  
Herschel Rabitz
Keyword(s):  
Molecular Fragmentation

Low-Fluence Laser Induced Fragmentation and Desorption of 3,4,9,10-Perylenetetracarboxylic Dianhydride (PTCDA) Thin Film

2013 ◽  
Vol 543 ◽  
pp. 30-34 ◽  
Author(s):  
Aljona Ramonova ◽  
Tengiz Butkhuzi ◽  
Viktorija Abaeva ◽  
I.V. Tvauri ◽  
Soslan Khubezhov ◽  
...  
Keyword(s):  
Thin Film ◽  
Carbon Dioxide ◽  
Carbon Monoxide ◽  
Kinetic Energy ◽  
Atomic Oxygen ◽  
Laser Light ◽  
Pulsed Laser ◽  
Molecular Fragmentation ◽  
Irradiation Pulse ◽  
Main Effect

Laser-induced fragmentation and desorption of fragments of PTCDA films vacuum-deposited on GaAs (100) substrate has been studied by time-of-flight (TOF) mass spectroscopy. The main effect caused by pulsed laser light irradiation (pulse duration: 10 ns, photon energy: 2.34 eV and laser fluence ranging from 0.5 to 7 mJ/cm2) is PTCDA molecular fragmentation and desorption of the fragments formed, whereas no desorption of intact PTCDA molecule was detected. Fragments formed are perylene core C20H8, its half C10H4, carbon dioxide, carbon monoxide and atomic oxygen. All desorbing fragments have essentially different kinetic energy. The mechanism of photoinduced molecular fragmentation and desorption is discussed.

Intense laser-controlled quenching of molecular fragmentation

2007 ◽  
Vol 75 (2) ◽  
Author(s):  
C. Lefebvre ◽  
T. T. Nguyen-Dang ◽  
O. Atabek
Keyword(s):  
Intense Laser ◽  
Molecular Fragmentation

scholarly journals "Slow" Molecular Fragmentation after Ultrafast Interaction

2015 ◽  
Vol 635 (11) ◽  
pp. 112069
Author(s):  
Seyedreza Larimian ◽  
Sonia Erattupuzha ◽  
Erik Lötstedt ◽  
Tamas Szidarovszky ◽  
Raffael Maurer ◽  
...  
Keyword(s):  
Molecular Fragmentation

Geometry optimizations with the incremental molecular fragmentation method

2018 ◽  
Vol 17 (05) ◽  
pp. 1850037 ◽  
Author(s):  
Oinam Romesh Meitei ◽  
Andreas Heßelmann
Keyword(s):  
Nuclear Energy ◽  
Energy Surface ◽  
Chem Phys ◽  
Theory Method ◽  
Molecular Fragmentation ◽  
Hartree Fock ◽  
Moller Plesset ◽  
Derivatives Of ◽  
Plesset Perturbation Theory ◽  
The Imf

Nuclear energy gradients for the incremental molecular fragmentation (IMF) method presented in our previous work [Meitei OR, Heßelmann A, Molecular energies from an incremental fragmentation method, J Chem Phys 144(8):084109, 2016] have been derived. Using the second-order Møller–Plesset perturbation theory method to describe the bonded and nonbonded energy and gradient contributions and the uncorrelated Hartree–Fock method to describe the correction increment, it is shown that the IMF gradient can be easily computed by a sum of the underlying individual derivatives of the energy contributions. The performance of the method has been compared against the supermolecular method by optimizing the structures of a range of polyglycine molecules with up to 36 glycine residues in the chain. It is shown that with a sensible set of parameters used in the fragmentation the supermolecular structures can be fairly well reproduced. In a few cases the optimization with the IMF method leads to structures that differ from the supermolecular ones. It was found, however, that these are more stable geometries also on the supermolecular potential energy surface.

Vibrational Coherence Controls Molecular Fragmentation: Ultrafast Photodynamics of the [Ag2Cl]+ Scaffold

2018 ◽  
Vol 9 (4) ◽  
pp. 804-810 ◽  
Author(s):  
Sebastian V. Kruppa ◽  
Florian Bäppler ◽  
Christof Holzer ◽  
Wim Klopper ◽  
Rolf Diller ◽  
...  
Keyword(s):  
Vibrational Coherence ◽  
Molecular Fragmentation

A theoretical chemistry-based strategy for the rational design of new luminescent lanthanide complexes: an approach from a multireference SOC-NEVPT2 method

2021 ◽  
Vol 50 (38) ◽  
pp. 13561-13571
Author(s):  
Plinio Cantero-López ◽  
Julián Santoyo-Flores ◽  
Andrés Vega ◽  
Alexander Carreño ◽  
Juan A. Fuentes ◽  
...  
Keyword(s):  
Lanthanide Complexes ◽  
Rational Design ◽  
Theoretical Chemistry ◽  
Theoretical Methods ◽  
Molecular Fragmentation

Theoretical methods of the SOC-NEVPT2 type combined with a molecular fragmentation scheme have been proven to be a powerful tool that allows explaining the luminescence mechanism in Ln(iii) compounds of the form Eu(R-phen)(BTA)3.

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