Phenothiazine Radical Cation Excited States as Super-oxidants for Energy-Demanding Reactions

2018 ◽  
Vol 140 (15) ◽  
pp. 5290-5299 ◽  
Author(s):  
Joseph A. Christensen ◽  
Brian T. Phelan ◽  
Subhajyoti Chaudhuri ◽  
Atanu Acharya ◽  
Victor S. Batista ◽  
...  
Keyword(s):  
Excited States ◽  
Radical Cation

Ground and excited states of thioketene radical cation, H2CCS⊕

1977 ◽  
Vol 22 (3) ◽  
pp. 453-458 ◽  
Author(s):  
P. Rosmus ◽  
B. Solouki ◽  
H. Bock
Keyword(s):  
Excited States ◽  
Radical Cation

Vibrational structures in the excited states of the ethylene radical cation

1984 ◽  
Vol 26 (S18) ◽  
pp. 537-546 ◽  
Author(s):  
T. Cvita? ◽  
L. Klasinc ◽  
R. McDiarmid
Keyword(s):  
Excited States ◽  
Radical Cation

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.

Radical Cation Generation from Singlet and Triplet Excited States of All-trans-Lycopene in Chloroform¶

2007 ◽  
Vol 80 (2) ◽  
pp. 326-333 ◽  
Author(s):  
Rui-Min Han ◽  
Yi-Shi Wul ◽  
Juan Feng ◽  
Xi-Cheng Ai ◽  
Jian-Ping Zhang ◽  
...  
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Triplet Excited States

Radical Cation Generation from Singlet and Triplet Excited States of All-trans-Lycopene in Chloroform¶

2004 ◽  
Vol 80 (2) ◽  
pp. 326 ◽  
Author(s):  
Rui-Min Han ◽  
Yi-Shi Wu ◽  
Juan Feng ◽  
Xi-Cheng Ai ◽  
Jian-Ping Zhang ◽  
...  
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Triplet Excited States

Study on excited states of hexamethoxybenzene-NO+ charge-transfer complex: incorporation of excited radical cation

2012 ◽  
Vol 39 (1) ◽  
pp. 425-435 ◽  
Author(s):  
Nobuyuki Ichinose ◽  
Masahide Hagiri ◽  
Jun-ichiro Kinugasa ◽  
Nobuyuki Shichi ◽  
Toshihiro Nakayama
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Radical Cation ◽  
Charge Transfer Complex ◽  
Excited Radical

Phenyl Radical, Cation, and Anion. The Triplet−Singlet Gap and Higher Excited States of the Phenyl Cation

1997 ◽  
Vol 119 (34) ◽  
pp. 8083-8088 ◽  
Author(s):  
Athanassios Nicolaides ◽  
David M. Smith ◽  
Frank Jensen ◽  
Leo Radom
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Phenyl Radical ◽  
Phenyl Cation ◽  
Higher Excited States

Radical Cation Generation from Singlet and Triplet Excited States of All-trans-Lycopene in Chloroform

2004 ◽  
Author(s):  
Rui-Min Han ◽  
Yi-Shi Wu ◽  
Juan Feng ◽  
Xi-Cheng Ai ◽  
Jian-Ping Zhang ◽  
...  
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Triplet Excited States

A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method

2006 ◽  
Vol 28 (2) ◽  
pp. 467-477 ◽  
Author(s):  
Zi-Zhang Wei ◽  
Bu-Tong Li ◽  
Hong-Xing Zhang ◽  
Chia-Chung Sun ◽  
Ke-Li Han
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Theoretical Investigation
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