Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activation

2018 ◽  
Vol 20 (17) ◽  
pp. 12278-12287 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Quantum Chemical ◽  
Molybdenum Oxides ◽  
Water Activation ◽  
Reaction With Water ◽  
High Level

Ground and excited states of the titled molybdenum oxides and their reaction with water were studied with high level quantum chemical methodologies.

Ab initio investigation of the ground and excited states of RuO+,0,− and their reaction with water

2020 ◽  
Vol 22 (28) ◽  
pp. 16072-16079 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Nuno M. S. Almeida ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Electronic States ◽  
Reaction With Water ◽  
High Level

High-level quantum chemical calculations reveal the electronic structure of low-lying electronic states of RuO0,±, and that the anion can activate the OH bond of water more readily.

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

2016 ◽  
Vol 18 (4) ◽  
pp. 2548-2563 ◽  
Author(s):  
Stefanie A. Mewes ◽  
Jan-Michael Mewes ◽  
Andreas Dreuw ◽  
Felix Plasser
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Phenylene Vinylene ◽  
High Level ◽  
Quantum Chemical Computations

Exciton analyses of high-level quantum-chemical computations for poly(paraphenylene vinylene) reveal the nature of the excitonic bands in PPV oligomers.

Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants

2005 ◽  
Vol 33 (4) ◽  
pp. 858-862 ◽  
Author(s):  
A. Dreuw ◽  
G.R. Fleming ◽  
M. Head-Gordon
Keyword(s):  
Electron Transfer ◽  
Chlorophyll Fluorescence ◽  
Charge Transfer ◽  
Excited States ◽  
Quantum Chemical ◽  
Photochemical Quenching ◽  
Quenching Mechanism ◽  
High Level ◽  
Non Photochemical Quenching

NPQ (non-photochemical quenching) is a fundamental photosynthetic mechanism by which plants protect themselves against excess excitation energy and the resulting photodamage. A discussed molecular mechanism of the so-called feedback de-excitation component (qE) of NPQ involves the formation of a quenching complex. Recently, we have studied the influence of formation of a zeaxanthin–chlorophyll complex on the excited states of the pigments using high-level quantum chemical methodology. In the case of complex formation, electron-transfer quenching of chlorophyll-excited states by carotenoids is a relevant quenching mechanism. Furthermore, additionally occurring charge-transfer excited states can be exploited experimentally to prove the existence of the quenching complex during NPQ.

scholarly journals Dipole-dipole polarizability of the cadmium -=SUP=-1-=/SUP=-S-=SUB=-0-=/SUB=- state revisited -=SUP=-*-=/SUP=-

2021 ◽  
Vol 129 (12) ◽  
pp. 1483
Author(s):  
Uwe Hohm
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Oscillator Strength ◽  
Quantum Chemical ◽  
Experimental Results ◽  
Dipole Polarizability ◽  
Static Polarizability ◽  
Dipole Oscillator ◽  
High Level ◽  
Strength Distributions

Experimental results and high-level quantum chemical ab initio calculations of the static polarizability α=α(ω=0)) of the cadmium 1S0 state are still in marked disagreement. Here we analyze this discrepancy by using experimentally determined dipole oscillator strength distributions (DOSD). It will be shown that within this procedure the experimentally determined static polarizability α0 will shift from 49.7± 1.6 au to considerably lower values. We now conclude an experimentally determined polarizability of α0 = 47.5 ± 2.0 au in much better agreement with the latest calculations of α0~ 46 au. Keywords: cadmium, polarizability, DOSD

Several excited states and thermochemical properties of PHn (n=1–3) – a high level ab initio study

1998 ◽  
Vol 228 (1-3) ◽  
pp. 31-38 ◽  
Author(s):  
Zhengting Gan ◽  
Kehe Su ◽  
Yubin Wang ◽  
Zhenyi Wen
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Thermochemical Properties ◽  
Ab Initio Study ◽  
High Level

Quantum chemical ab initio calculations for excited states of F IV

1993 ◽  
Vol 27 (3) ◽  
pp. 211-217 ◽  
Author(s):  
K. Hegemann ◽  
V. Staemmler ◽  
R. Fink
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Quantum Chemical

High level ab initio studies of the excited states of sulfuric acid and sulfur trioxide

2003 ◽  
Vol 118 (16) ◽  
pp. 7226 ◽  
Author(s):  
Timothy W. Robinson ◽  
Daniel P. Schofield ◽  
Henrik G. Kjaergaard
Keyword(s):  
Sulfuric Acid ◽  
Ab Initio ◽  
Excited States ◽  
Sulfur Trioxide ◽  
High Level
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