Ab initio theoretical studies on photodissociation of HNCO upon S1(1A″)←S0(1A′) excitation: The role of internal conversion and intersystem crossing

1999 ◽  
Vol 111 (11) ◽  
pp. 5004-5016 ◽  
Author(s):  
Alexey L. Kaledin ◽  
Qiang Cui ◽  
Michael C. Heaven ◽  
Keiji Morokuma
Keyword(s):  
Ab Initio ◽  
Internal Conversion ◽  
Intersystem Crossing ◽  
Theoretical Studies

scholarly journals Crossed-Beam and Theoretical Studies of the O(3P, 1D) + Benzene Reactions: Primary Products, Branching Fractions, and Role of Intersystem Crossing

2021 ◽  
Vol 125 (38) ◽  
pp. 8434-8453
Author(s):  
Gianmarco Vanuzzo ◽  
Adriana Caracciolo ◽  
Timothy K. Minton ◽  
Nadia Balucani ◽  
Piergiorgio Casavecchia ◽  
...  
Keyword(s):  
Branching Fractions ◽  
Intersystem Crossing ◽  
Theoretical Studies ◽  
Primary Products

scholarly journals An MS-CASPT2 study of the photodecomposition of 4-methoxyphenyl azide: role of internal conversion and intersystem crossing

2018 ◽  
Vol 20 (11) ◽  
pp. 7764-7771 ◽  
Author(s):  
Daniel Aranda ◽  
Francisco J. Avila ◽  
Isabel López-Tocón ◽  
Juan F. Arenas ◽  
Juan C. Otero ◽  
...  
Keyword(s):  
Internal Conversion ◽  
Intersystem Crossing ◽  
Triplet Nitrene

Photoexcitation of 4-methoxyphenyl azide at 266 nm yields triplet nitrene after decaying through an intersystem crossing (ISC1, 21A′/23A′′) in a first step followed by internal conversion (CI2, 23A′′/13A′′).

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.

scholarly journals Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

2016 ◽  
Vol 144 (10) ◽  
pp. 101102 ◽  
Author(s):  
Basile F. E. Curchod ◽  
Clemens Rauer ◽  
Philipp Marquetand ◽  
Leticia González ◽  
Todd J. Martínez
Keyword(s):  
Ab Initio ◽  
Internal Conversion ◽  
Intersystem Crossing ◽  
Multiple Spawning

Experimental and Theoretical Studies on the Dynamics of the O(3P) + Propene Reaction: Primary Products, Branching Ratios, and Role of Intersystem Crossing

2015 ◽  
Vol 119 (26) ◽  
pp. 14632-14652 ◽  
Author(s):  
Francesca Leonori ◽  
Nadia Balucani ◽  
Vaclav Nevrly ◽  
Astrid Bergeat ◽  
Stefano Falcinelli ◽  
...  
Keyword(s):  
Branching Ratios ◽  
Intersystem Crossing ◽  
Theoretical Studies ◽  
Primary Products ◽  
Experimental And Theoretical Studies

Modeling TADF: the role of the medium polarizability

2022 ◽  
Author(s):  
Andrea D.K. Phan Huu ◽  
Sangeeth Saseendran ◽  
Anna Painelli
Keyword(s):  
Ab Initio ◽  
State Model ◽  
Intersystem Crossing ◽  
Essential State

A novel approch to estimate intersystem and reverse intersystem crossing rates (ISC and RISC rates, respectively) is proposed. We build on an essential state model recently parametrized {\it ab initio}...

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