A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: insight into triplet formation

2017 ◽  
Vol 19 (21) ◽  
pp. 13828-13837 ◽  
Author(s):  
Mihajlo Etinski ◽  
Christel M. Marian
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Coupled Cluster ◽  
Triplet Excited States ◽  
Triplet Formation ◽  
Insight Into

Coupled-cluster based calculations on the ground and excited states of diazanaphthalenes provide insight into triplet formation.

Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach

2003 ◽  
Vol 68 (1) ◽  
pp. 47-60 ◽  
Author(s):  
Devarajan Ajitha ◽  
Kimihiko Hirao ◽  
Sourav Pal
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Ground State ◽  
Fock Space ◽  
Dipole Moments ◽  
Cation Radical ◽  
Coupled Cluster ◽  
Complete Active Space ◽  
Triplet Excited States ◽  
Ground State Geometry

Using the Fock space multireference coupled-cluster (FS-MRCC) analytical linear response approach, we report the dipole moments of low-lying singlet and triplet excited states of ozone. The low-lying singlet and triplet excited states are calculated at the ground-state geometry and at the adiabatic geometry for the 1A2 and 1B1. For comparison we also calculate at the ground-state geometry the dipole moments of the 1A2, 1B1 and 1B2 using multireference configuration interaction (MRCI) with a bigger VQZ basis and complete active space. We also report as by-product the excitation energy values in the singles and doubles approximation. At the ground-state geometry we also report the energy and the dipole moments of the 2A1, 2A2 and 2B1 states of the ozone radical cation. The energy of the ozone cation radical is compared with the other correlated approaches. It matches well with the experimental values.

scholarly journals A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations

2016 ◽  
Vol 18 (32) ◽  
pp. 22168-22178 ◽  
Author(s):  
Marko Kojić ◽  
Milena Petković ◽  
Mihajlo Etinski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Excited States ◽  
Enol Form ◽  
Coupled Cluster ◽  
Mechanistic Understanding ◽  
Insight Into

Coupled cluster based calculations on the ground and excited states of avobenzone provide mechanistic understanding of formation of transient tautomers upon photoexcitation of the chelated enol form.

scholarly journals A theoretical study of 5,6,7,8-tetrahydro-6-hydroxymethylpterin: insight into intrinsic photoreceptor properties of 6-substituted tetrahydropterins

2019 ◽  
Vol 18 (2) ◽  
pp. 516-523 ◽  
Author(s):  
A. A. Buglak ◽  
T. A. Telegina
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
First Time ◽  
Insight Into

For the first time, we demonstrated that the nature of the excited states of H4pterins is similar to the nature of the excited states of guanine.

scholarly journals A Theoretical Study of the Photodissociation Mechanism of Cyanoacetylene in Its Lowest Singlet and Triplet Excited States

2008 ◽  
Vol 687 (1) ◽  
pp. 726-730 ◽  
Author(s):  
Cheng Luo ◽  
Wei‐Na Du ◽  
Xue‐Mei Duan ◽  
Ze‐Sheng Li
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Triplet Excited States

Unconventional singlet fission materials

2021 ◽  
Author(s):  
Tobias Ullrich ◽  
Dominik Munz ◽  
Dirk M. Guldi
Keyword(s):  
Excited States ◽  
Singlet Fission ◽  
Triplet Excited States

Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation transforms into two triplet excited states.

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