Kinetic Energy Release Distributions for Tropylium and Benzylium Ion Formation from the Toluene Cation†

2004 ◽  
Vol 108 (45) ◽  
pp. 9777-9786 ◽  
Author(s):  
D. Fati ◽  
A. J. Lorquet ◽  
R. Locht ◽  
J. C. Lorquet ◽  
B. Leyh
Keyword(s):  
Kinetic Energy ◽  
Energy Release ◽  
Kinetic Energy Release ◽  
Ion Formation

Distributions of kinetic energy release in benzoyl ion formation

1976 ◽  
Vol 11 (4) ◽  
pp. 423-428 ◽  
Author(s):  
J. F. Elder ◽  
R. G. Cooks ◽  
J. H. Beynon
Keyword(s):  
Kinetic Energy ◽  
Energy Release ◽  
Kinetic Energy Release ◽  
Ion Formation

Isotope effects on kinetic energy release. Elimination of CH4 from [CH3CHOH]+ and [CH2OCH3]+

1989 ◽  
Vol 93 (2) ◽  
pp. 215-223 ◽  
Author(s):  
Kevin F. Donchi ◽  
Einar Uggerud ◽  
Georg Hvistendahl ◽  
Peter J. Derrick
Keyword(s):  
Kinetic Energy ◽  
Energy Release ◽  
Isotope Effects ◽  
Kinetic Energy Release

scholarly journals Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach

2016 ◽  
Vol 194 ◽  
pp. 81-94 ◽  
Author(s):  
Dmitry V. Makhov ◽  
Todd J. Martinez ◽  
Dmitrii V. Shalashilin
Keyword(s):  
Kinetic Energy ◽  
Ab Initio ◽  
Energy Release ◽  
Kinetic Energy Release ◽  
Total Kinetic Energy ◽  
Recent Effort ◽  
Experimental Measurements ◽  
Quantum Level ◽  
Hydrogen Atoms ◽  
Quantum Simulations

We present an account of our recent effort to improve simulation of the photodissociation of small heteroaromatic molecules using the Ab Initio Multiple Cloning (AIMC) algorithm. The ultimate goal is to create a quantitative and converged technique for fully quantum simulations which treats both electrons and nuclei on a fully quantum level. We calculate and analyse the total kinetic energy release (TKER) spectra and Velocity Map Images (VMI), and compare the results directly with experimental measurements. In this work, we perform new extensive calculations using an improved AIMC algorithm that now takes into account the tunnelling of hydrogen atoms. This can play an extremely important role in photodissociation dynamics.

Sign in / Sign up

Export Citation Format

Share Document