Application of the semi-empirical method to determine the spatial distribution function for thermalized photoelectrons created by vacuum ultraviolet or high-energy irradiation of some nonpolar dielectric liquids

1997 ◽  
Vol 106 (23) ◽  
pp. 9497-9504 ◽  
Author(s):  
J. P. Guelfucci ◽  
J. Fitte-Rey ◽  
J. Casanovas ◽  
J. K. Baird
Keyword(s):  
Distribution Function ◽  
Spatial Distribution ◽  
Vacuum Ultraviolet ◽  
High Energy ◽  
Empirical Method ◽  
Spatial Distribution Function ◽  
Dielectric Liquids ◽  
Energy Irradiation ◽  
Semi Empirical ◽  
Nonpolar Dielectric

Modeling the Effects of O-sulfonation on the CID of Serine

2020 ◽  
Author(s):  
Kenneth Lucas ◽  
George Barnes
Keyword(s):  
Sulfo Group ◽  
High Energy ◽  
Empirical Method ◽  
Side Chain ◽  
Energy Structure ◽  
Direct Dynamics ◽  
Theoretical Mass ◽  
Intermolecular Proton Transfer ◽  
Dynamics Simulations ◽  
Semi Empirical

We present the results of direct dynamics simulations and DFT calculations aimed at elucidating the effect of \textit{O}-sulfonation on the collision induced dissociation for serine. Towards this end, direct dynamics simulations of both serine and sulfoserine were performed at multiple collision energies and theoretical mass spectra obtained. Comparisons to experimental results are favorable for both systems. Peaks related to the sulfo group are identified and the reaction dynamics explored. In particular, three significant peaks (m\z 106, 88, and 81) seen in the theoretical mass spectrum directly related to the sulfo group are analyzed as well as major peaks shared by both systems. Our analysis shows that the m\z 106 peaks result from intramolecular rearrangements, intermolecular proton transfer among complexes composed of initial fragmentation products, and at high energy side-chain fragmentation. The \mz 88 peak was found to contain multiple constitutional isomers, including a previously unconsidered, low energy structure. It was also seen that the RM1 semi empirical method was not able to obtain all of the major peaks seen in experiment for sulfoserine. In contrast, PM6 did obtain all major experimental peaks.

scholarly journals A novel spatial-distribution-function of electron beam-induced vapor plume for analyzing EBPVD thickness

AIP Advances ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 085108
Author(s):  
Ching-Yen Ho ◽  
Bor-Chyuan Chen ◽  
Chang-Wei Xiong ◽  
Si-Li Fan ◽  
Song-Feng Wan ◽  
...  
Keyword(s):  
Distribution Function ◽  
Spatial Distribution ◽  
Electron Beam ◽  
Spatial Distribution Function ◽  
Vapor Plume

Mobility spatial distribution function: Comparative method for conjugated polymers/molecules

2006 ◽  
Vol 89 (25) ◽  
pp. 252117 ◽  
Author(s):  
Noam Rappaport ◽  
Yehoram Bar ◽  
Olga Solomeshch ◽  
Nir Tessler
Keyword(s):  
Distribution Function ◽  
Spatial Distribution ◽  
Conjugated Polymers ◽  
Comparative Method ◽  
Spatial Distribution Function
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