Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging-Reference-Cited by-同舟云学术

Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

Published:2015 Issue:5 Volume:17 Page:3316-3325
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Makhov Dmitry V.¹²³,Saita Kenichiro¹²³,Martinez Todd J.⁴⁵⁶⁷⁸,Shalashilin Dmitrii V.¹²³

Affiliation:

1. Department of Chemistry

2. University of Leeds LS2 9JT

3. UK

4. Department of Chemistry and The PULSE Institute

5. Stanford University

6. Stanford

7. USA

8. SLAC National Accelerator Laboratory

Abstract

We report a detailed computational simulation of the photodissociation of pyrrole using the ab initio Multiple Cloning (AIMC) method implemented within MOLPRO.

Funder

Engineering and Physical Sciences Research Council

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04571H

Reference47 articles.

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4. Conical intersections induced by repulsive 1πσ* states in planar organic molecules: malonaldehyde, pyrrole and chlorobenzene as photochemical model systems

5. Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules

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