Ab initio study on the decomposition of first excited state HOOO radicals

2007 ◽  
Vol 9 (4) ◽  
pp. 466-469 ◽  
Author(s):  
Jing Yang ◽  
Qian Shu Li ◽  
Shaowen Zhang
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ab Initio Study ◽  
First Excited State

Ab initio study of the ground state and the first excited state of the rectangular (D2h)N4 molecule

2001 ◽  
Vol 347 (1-3) ◽  
pp. 220-228 ◽  
Author(s):  
Martina Bittererová ◽  
Henric Östmark ◽  
Tore Brinck
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Study ◽  
First Excited State

scholarly journals Ab Initio Study of the Possible Single-Center Units for Binuclear Iron Complex [Fe2(bpym)3Cl4]

2008 ◽  
Vol 3 (2) ◽  
pp. 114-118
Author(s):  
Andrei Tihonovschi
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Iron Complex ◽  
Ab Initio Study ◽  
Single Center ◽  
Singlet States ◽  
First Excited State ◽  
Binuclear Iron

In present work we study two possible single-center units for binuclear iron complex Fe2(bpym)3Cl4 –[Fe(bpym)3]2+ and Fe(bpym)2Cl2. The obtained ground states for both studied systems are singlet states. In the case of Fe(bpym)2Cl2 the lowest excited states were calculated to be 240cm-1 (triplet) and 660cm-1 (quintet) above the ground state and so are placed according to Lande rule. These states could be populated at room temperatures. For [Fe(bpym)3]2+ first excited state was found to be about 6000cm-1 above the ground state and so cannot be populated at normal temperatures.

An Ab Initio Study of the Ground and Excited State Chemistry of Phenyldiazirine and Phenyldiazomethane

2010 ◽  
Vol 114 (18) ◽  
pp. 5902-5912 ◽  
Author(s):  
Yunlong Zhang ◽  
Shubham Vyas ◽  
Christopher M. Hadad ◽  
Matthew S. Platz
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ab Initio Study

Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study

2018 ◽  
Vol 20 (38) ◽  
pp. 25031-25038 ◽  
Author(s):  
Šimon Budzák ◽  
Denis Jacquemin
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Ab Initio ◽  
Intramolecular Proton Transfer ◽  
Substitution Effects ◽  
Ab Initio Study

We have studied, using ab initio tools, a series of fluorescent julolidine derivatives, undergoing Excited State Intramolecular Proton Transfer (ESIPT) and some unexpected substitution effects have been found.

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