An alternative laser driven photodissociation mechanism of pyrrole via πσ1∕S0 conical intersection

A first principles quantum dynamics study of N–H photodissociation of pyrrole on the S0−1πσ*(A21) coupled electronic states is carried out with the aid of an optimally designed UV-laser pulse. A new photodissociation path, as compared to the conventional barrier crossing on the πσ*1 state, opens up...

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Veröffentlicht in:	The Journal of chemical physics 2017-06, Vol.146 (21), p.214304-214304
Hauptverfasser:	Nandipati, K R, Lan, Z, Singh, H, Mahapatra, S
Format:	Artikel
Sprache:	eng
Schlagworte:	Control theory Coupling (molecular) Electron states First principles Lasers Optimal control Optimization Organic chemistry Photochemistry Photodissociation Quantum theory Schrodinger equation Time dependence
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