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

We report a detailed computational simulation of the photodissociation of pyrrole using the ab initio Multiple Cloning (AIMC) method implemented within MOLPRO. The efficiency of the AIMC implementation, employing train basis sets, linear approximation for matrix elements, and Ehrenfest configuration...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2015-02, Vol.17 (5), p.3316-3325
Hauptverfasser:	Makhov, Dmitry V, Saita, Kenichiro, Martinez, Todd J, Shalashilin, Dmitrii V
Format:	Artikel
Sprache:	eng
Schlagworte:	Cloning Computer simulation Electrons Imaging Kinetic energy Mathematical analysis Models, Theoretical Photodissociation Photolysis Pyrroles Pyrroles - chemistry Statistics Thermodynamics
Online-Zugang:	Volltext
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