Theoretical analysis of photoinduced H-atom elimination in thiophenol

Journal of Chemical Physics

Volumn 136, Issue 17, 2012, Pages

  Venkatesan, T S ^a,b   Ramesh, S G ^a,c   Lan, Z ^d   Domcke, W ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c INDIAN INSTITUTE OF SCIENCE   (India)

^d QINGDAO INSTITUTE OF BIOENERGY AND BIOPROCESS TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BRANCHING RATIO; COMPLETE ACTIVE SPACE; CONICAL INTERSECTION; COUPLING CONSTANTS; COUPLING MODE; ELECTRONIC GROUND STATE; ELECTRONIC STRUCTURE CALCULATIONS; HYDROGEN-ELIMINATION REACTION; INITIAL EXCITATION; MULTI REFERENCE; NODE STRUCTURES; NON-ADIABATIC; NUCLEAR WAVE PACKET; PHOTO-INDUCED; PHOTODISSOCIATION DYNAMICS; QUANTUM WAVE PACKETS; SECOND ORDER PERTURBATION THEORY; SELF-CONSISTENT FIELD; THIOPHENOLS; TIME-DEPENDENT; TIME-DEPENDENT QUANTUM WAVE-PACKET; TIME-DEPENDENT WAVE PACKETS; TIME-DEPENDENT WAVE-PACKET CALCULATIONS; TIME-SCALES; TORSIONAL MODES; TORSIONAL VIBRATION; WEAK COUPLINGS;

CHEMICAL REACTIONS; EXCITED STATES; HIGH ENERGY PHYSICS; HYDROGEN; MECHANICAL WAVES; PHOTODISSOCIATION; PHOTOEXCITATION; QUANTUM THEORY;

CALCULATIONS;

EID: 84862849444     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4709608     Document Type: Article

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