An ab initio quantum dynamical analysis of the vibronic structure of the X2Bg photoelectron spectral band of s-trans-1,3-butadiene

2018 ◽  
Vol 515 ◽  
pp. 654-662 ◽  
Author(s):  
Behnam Nikoobakht ◽  
Andreas Dreuw ◽  
Horst Köppel
Keyword(s):  
Ab Initio ◽  
Spectral Band ◽  
Dynamical Analysis ◽  
Vibronic Structure ◽  
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.

scholarly journals Manipulating interfacial hydrogens at palladium via STM

2015 ◽  
Vol 17 (21) ◽  
pp. 13973-13983 ◽  
Author(s):  
Jean Christophe Tremblay ◽  
María Blanco-Rey
Keyword(s):  
Scanning Tunneling Microscopy ◽  
Dynamical Analysis ◽  
Scanning Tunneling ◽  
Strong Indication ◽  
Hydrogen Impurity ◽  
Tunneling Microscopy ◽  
Hydrogen Migration ◽  
Quantum Dynamical

In this contribution, we provide a quantum dynamical analysis of the interfacial hydrogen migration mediated by scanning tunneling microscopy (STM). It is observed that the hydrogen impurity favors resurfacing over occupation of the bulk and subsurface sites whenever possible. The present simulations give strong indication that the experimentally observed protuberances after STM-excitation are due to H accumulating in the vicinity of the surface.

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