Conical intersections and strong nonadiabatic coupling effects in singlet-excited acetylene: An ab initio quantum dynamical study

2008 ◽  
Vol 343 (2-3) ◽  
pp. 319-328 ◽  
Author(s):  
Horst Köppel ◽  
Bernd Schubert ◽  
Hans Lischka
Keyword(s):  
Ab Initio ◽  
Conical Intersections ◽  
Coupling Effects ◽  
Dynamical Study ◽  
Nonadiabatic Coupling ◽  
Quantum Dynamical

Ab Initio Quantum Dynamical Study on Ultrafast Nonradiative Transition Pathways of Pyrazine

2015 ◽  
pp. 176-179
Author(s):  
Manabu Kanno ◽  
Yuta Ito ◽  
Noriyuki Shimakura ◽  
Shiro Koseki ◽  
Hirohiko Kono ◽  
...  
Keyword(s):  
Ab Initio ◽  
Nonradiative Transition ◽  
Dynamical Study ◽  
Quantum Dynamical ◽  
Transition Pathways

scholarly journals Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole

2011 ◽  
Vol 135 (15) ◽  
pp. 154310 ◽  
Author(s):  
S. Faraji ◽  
M. Vazdar ◽  
V. Sivaranjana Reddy ◽  
M. Eckert-Maksic ◽  
H. Lischka ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dynamical Study ◽  
Quantum Dynamical

Ab initio quantum dynamical analysis of ultrafast nonradiative transitions via conical intersections in pyrazine

2015 ◽  
Vol 17 (3) ◽  
pp. 2012-2014 ◽  
Author(s):  
Manabu Kanno ◽  
Yuta Ito ◽  
Noriyuki Shimakura ◽  
Shiro Koseki ◽  
Hirohiko Kono ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transition Rate ◽  
Dynamical Analysis ◽  
Nonradiative Transition ◽  
Conical Intersections ◽  
Quantum Dynamical ◽  
Nonradiative Transitions

Ab initio quantum dynamical calculations reveal the contributions of the optically dark S1 (1B3u), S3 (1Au), and S4 (1B2g) states to ultrafast nonradiative transition from the optically bright S2 (1B2u) state in pyrazine and suggest a much faster transition rate than previously believed.

Ab initio quantum dynamical study of photoinduced ring opening in furan

2011 ◽  
Vol 135 (16) ◽  
pp. 164305 ◽  
Author(s):  
E. V. Gromov ◽  
C. Lévêque ◽  
F. Gatti ◽  
I. Burghardt ◽  
H. Köppel
Keyword(s):  
Ab Initio ◽  
Ring Opening ◽  
Dynamical Study ◽  
Quantum Dynamical

Quantum dynamical study of heavy-light-heavy reactions: application to the (Cl + CH4 → HCl + CH3) reaction

2015 ◽  
Vol 56 (7) ◽  
pp. 1299-1304
Author(s):  
A. H. Moussa ◽  
M. Shalaby ◽  
H. Talaat ◽  
S. El-Wallid Sedik ◽  
M. T. El-Din Kamal
Keyword(s):  
Dynamical Study ◽  
Quantum Dynamical
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