Characterizing the local topography of conical intersections using orthogonality constrained parameters: Application to the internal conversion S1→S0 in HNCO

2001 ◽  
Vol 114 (6) ◽  
pp. 2614-2622 ◽  
Author(s):  
David R. Yarkony
Keyword(s):  
Internal Conversion ◽  
Conical Intersections ◽  
Local Topography

Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing

2017 ◽  
Vol 19 (37) ◽  
pp. 25662-25670 ◽  
Author(s):  
Thomas Schnappinger ◽  
Patrick Kölle ◽  
Marco Marazzi ◽  
Antonio Monari ◽  
Leticia González ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Internal Conversion ◽  
Ab Initio Molecular Dynamics ◽  
Intersystem Crossing ◽  
Conical Intersections ◽  
Open Ring ◽  
Ring Structures ◽  
Long Life

Ab initio on-the-fly molecular dynamics reveals that excited thiophene decays via low lying conical intersections and via intersystem crossing. Open-ring structures are responsible for the observed long life times.

Conical intersections and intersystem crossings explain product formation in photochemical reactions of aryl azides

2019 ◽  
Vol 21 (5) ◽  
pp. 2389-2396 ◽  
Author(s):  
Juan Soto ◽  
Juan C. Otero ◽  
Francisco J. Avila ◽  
Daniel Peláez
Keyword(s):  
Internal Conversion ◽  
Product Formation ◽  
Photochemical Reactions ◽  
Intersystem Crossing ◽  
Conical Intersections ◽  
Aryl Azides ◽  
Surface Crossings

Photochemistry of substituted aryl azides is governed by surface crossings. Internal conversion and intersystem crossing govern photodecomposition of 3-methoxyphenyl azide and 4-methoxyphenyl azide.

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