Erratum: Investigating conformation dependence and nonadiabatic effects in the photodissociation of allyl chloride at 193 nm [J. Chem. Phys. 104, 5446 (1996)]

1996 ◽  
Vol 105 (7) ◽  
pp. 2948-2948 ◽  
Author(s):  
T. L. Myers ◽  
D. C. Kitchen ◽  
B. Hu ◽  
L. J. Butler
Keyword(s):  
Allyl Chloride ◽  
Chem Phys ◽  
Nonadiabatic Effects ◽  
193 Nm

Investigating conformation dependence and nonadiabatic effects in the photodissociation of allyl chloride at 193 nm

1996 ◽  
Vol 104 (14) ◽  
pp. 5446-5456 ◽  
Author(s):  
T. L. Myers ◽  
D. C. Kitchen ◽  
B. Hu ◽  
L. J. Butler
Keyword(s):  
Allyl Chloride ◽  
Nonadiabatic Effects ◽  
193 Nm

scholarly journals Correction: Photodissociation dynamics of fulvenallene and the fulvenallenyl radical at 248 and 193 nm

2017 ◽  
Vol 19 (44) ◽  
pp. 30277-30277 ◽  
Author(s):  
Isaac A. Ramphal ◽  
Mark Shapero ◽  
Courtney Haibach-Morris ◽  
Daniel M. Neumark
Keyword(s):  
Chem Phys ◽  
193 Nm ◽  
Phys Chem Chem Phys

Correction for ‘Photodissociation dynamics of fulvenallene and the fulvenallenyl radical at 248 and 193 nm’ by Isaac A. Ramphal et al., Phys. Chem. Chem. Phys., 2017, DOI: 10.1039/c7cp05490d.

scholarly journals A Comparative Study of the UV Laser Ablation of Van Der Waals Films of Benzene Derivatives

1997 ◽  
Vol 17 (2) ◽  
pp. 73-95 ◽  
Author(s):  
S. Georgiou ◽  
A. Koubenakis ◽  
P. Kontoleta ◽  
M. Syrrou
Keyword(s):  
High Sensitivity ◽  
Chem Phys ◽  
Uv Laser ◽  
Quadrupole Mass ◽  
Absorbed Energy ◽  
Efficient Energy Transfer ◽  
The Matrix ◽  
History Of ◽  
193 Nm ◽  
Sputtering Yields

Ablation of thick (≈ 15 μm) films of C6H6, C6H5CH3 and C6H5CI at 248 nm and 193 nm is studied by means of time-of-flight quadrupole mass spectrometry. The dependence of the desorbate most probable translational energies on laser fluence is determined over the ≈20–200 mJ/cm2 range. In all cases, the corresponding diagrams are found to exhibit “plateaus”, in accord with the report by Braun and Hess [J. Chem. Phys. 99 (1993) 8330]. However, no specific correlation with the thermodynamic properties of the compounds is observed, thereby questioning the attribution of the “plateaus” to phase transformation of the films under ablation conditions. A high sensitivity of the distributions and intensities on the rate of deposition and the irradiation history of the films is observed, indicating the importance of the matrix “structure” for the distribution of the absorbed energy. On the other hand, the analysis of the total translational energies of the desorbates suggests that during ablation, efficient energy transfer occurs in the film. This possibility is further demonstrated by the observation of high translational energies and sputtering yields for C6H12(nonabsorbing at 248 nm) condensed in thickness of ≈ I μm on top of C6H5CH3 films. These observations can be qualitatively explained in terms of the collisional sequence model. Alternatively, a photothermal model may be applicable under the provision that energy distribution in the films is limited due to imperfections introducing barriers (bottlenecks) to its ‘flow’.

scholarly journals C–Cl bond fission, HCl elimination, and secondary radical decomposition in the 193 nm photodissociation of allyl chloride

2002 ◽  
Vol 116 (7) ◽  
pp. 2763-2775 ◽  
Author(s):  
Melita L. Morton ◽  
Laurie J. Butler ◽  
Thomas A. Stephenson ◽  
Fei Qi
Keyword(s):  
Allyl Chloride ◽  
Radical Decomposition ◽  
193 Nm ◽  
Secondary Radical

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

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