Potential curves and spectroscopic properties for the ground state of ClO and for the ground and various excited states of ClO−

2002 ◽  
Vol 117 (21) ◽  
pp. 9703-9709 ◽  
Author(s):  
Seung-Joon Kim ◽  
Young-Joo Kim ◽  
Chang-Ho Shin ◽  
Byung-Jin Mhin ◽  
T. Daniel Crawford
Keyword(s):  
Excited States ◽  
Ground State ◽  
Spectroscopic Properties ◽  
Potential Curves

scholarly journals Calculating Franck Condon Factor and Potential Curves for X2Σ+-A2Π System of BeBr Molecule

2015 ◽  
Vol 52 ◽  
pp. 5-10
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Excited State ◽  
Potential Function ◽  
Dissociation Energy ◽  
Ground State ◽  
Spectroscopic Properties ◽  
Spectroscopic Constants ◽  
Condon Factor ◽  
Condon Factors ◽  
Franck Condon ◽  
Potential Curves

The present work concerns by study of spectroscopic properties for Beryllium monobromide BeBr. Franck Condon Factor of BeBr molecule had been calculated theoretically for ground state X2Σ+ and excited state A2Π by special integrals by depending on spectroscopic constants for this molecule. The Dissociation energy and potential curves of this molecule is studied in this work by using Hua potential function, the results of potential curves and Franck Condon Factors converge with other researchers results.

scholarly journals Photoionization of KCs Molecule: Origin of the Structured Continuum?

Atoms ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 24 ◽  
Author(s):  
Goran Pichler ◽  
Robert Beuc ◽  
Jahja Kokaj ◽  
David Sarkisyan ◽  
Nimmy Jose ◽  
...  
Keyword(s):  
Excited States ◽  
Ground State ◽  
Spectral Region ◽  
Alternative Explanation ◽  
Molecular State ◽  
Doubly Excited States ◽  
Doubly Excited ◽  
Ultraviolet Spectral Region ◽  
Deep Ultraviolet ◽  
Potential Curves

We report the experimental observation of photoionization bands of the KCs molecule in the deep ultraviolet spectral region between 200 and 420 nm. We discuss the origin of observed photoionization bands as stemming from the absorption from the ground state of the KCs molecule to the excited states of KCs+ molecule for which we used existing potential curves of the KCs+ molecule. An alternative explanation relies on the absorption from the ground state of the KCs molecule to the doubly excited states of the KCs** molecule, situated above the lowest molecular state of KCs+. The relevant potential curves of KCs** are not known yet, but all those KCs** potential curves are certainly autoionizing. However, these two photoionization pathways may interfere resulting in a special interference structured continuum, which is observed as complex bands.

Design, synthesis and photophysical studies of phenylethynyl-bridged phthalocyanine-fullerene dyads

2015 ◽  
Vol 19 (08) ◽  
pp. 934-945 ◽  
Author(s):  
Jaro Arero ◽  
Gerdenis Kodis ◽  
Robert A. Schmitz ◽  
Dalvin D. Méndez-Hernández ◽  
Thomas A. Moore ◽  
...  
Keyword(s):  
Excited States ◽  
Ground State ◽  
Photoinduced Electron Transfer ◽  
Spectroscopic Properties ◽  
Zinc Phthalocyanine ◽  
Triplet States ◽  
Free Base ◽  
Design Synthesis ◽  
Photophysical Studies ◽  
A Charge

A zinc and a free base phthalocyanine-fulleropyrrolidine dyad in which the chromophores are linked by a phenylethynyl group have been prepared using a new synthetic route, and their photoelectrochemical properties have been investigated. The zinc dyad is readily soluble in a variety of solvents, and its spectroscopic properties have been determined in toluene and benzonitrile. In toluene, excitation of the zinc phthalocyanine is followed by rapid establishment of an equilibrium between the phthalocyanine and fullerene excited states. These excited states decay mainly to the ground state and the respective triplet states. The fullerene triplet then transfers its energy to form the phthalocyanine triplet. About 20% of the phthalocyanine excited states lead to formation of a charge-separated state. In benzonitrile, the same decay pathways are observed, but photoinduced electron transfer is much faster, and generates the charge separated state with a quantum yield of ≥85%. The charge separated state has a lifetime of 2.8 ns in toluene and 94 ps in benzonitrile.

Ab Initio-Rechnungen zum F2-Molekül/ Different ab-initio calculations for the ground-state and some excited states of the F2-molecule

1973 ◽  
Vol 28 (5) ◽  
pp. 704-708 ◽  
Author(s):  
E. Kasseckert
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Good Description ◽  
Basis Functions ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Ci Calculations ◽  
Potential Curves ◽  
Higher Excited States

For the ground-state and the lower lying excited states of the fluorine-molecule VB -CI calculations with Slater-type orbitals and SCF -CI calculations with contracted Gauß-Lobe functions have been carried out. The SCF -CI method yields a fairly good description of the ground-state. But it is rather difficult to decide whether the SCF -CI calculations of the excited states are accurate or not. The discussion of the potential-curves of some higher excited states leads to the conjecture that the experimentally observed orange band-systems may belong to two transitions1Σg-→ 1Πu and 1Σu+ → 1Πg.But this should be checked in further calculations which must include higher orbitals as basis functions.

Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

2019 ◽  
Author(s):  
Matthew M. Brister ◽  
Carlos Crespo-Hernández
Keyword(s):  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Transient Absorption ◽  
Electronic Energy ◽  
Transient Absorption Spectroscopy ◽  
Electronic Relaxation ◽  
Vibrationally Excited ◽  
Excited State Dynamics ◽  
Π State

<p></p><p> Damage to RNA from ultraviolet radiation induce chemical modifications to the nucleobases. Unraveling the excited states involved in these reactions is essential, but investigations aimed at understanding the electronic-energy relaxation pathways of the RNA nucleotide uridine 5’-monophosphate (UMP) have not received enough attention. In this Letter, the excited-state dynamics of UMP is investigated in aqueous solution. Excitation at 267 nm results in a trifurcation event that leads to the simultaneous population of the vibrationally-excited ground state, a longlived <sup>1</sup>n<sub>O</sub>π* state, and a receiver triplet state within 200 fs. The receiver state internally convert to the long-lived <sup>3</sup>ππ* state in an ultrafast time scale. The results elucidate the electronic relaxation pathways and clarify earlier transient absorption experiments performed for uracil derivatives in solution. This mechanistic information is important because long-lived nπ* and ππ* excited states of both singlet and triplet multiplicities are thought to lead to the formation of harmful photoproducts.</p><p></p>

Charge Transfer Between CO22+ and Ar or Ne at Collision Energies 3-10 eV

2003 ◽  
Vol 68 (1) ◽  
pp. 178-188 ◽  
Author(s):  
Libor Mrázek ◽  
Ján Žabka ◽  
Zdeněk Dolejšek ◽  
Zdeněk Herman
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Ground State ◽  
Scattering Method ◽  
Translational Energy ◽  
Centre Of Mass ◽  
Energy Distributions ◽  
Zener Model ◽  
Beam Scattering ◽  
Product Ions

The beam scattering method was used to investigate non-dissociative single-electron charge transfer between the molecular dication CO22+ and Ar or Ne at several collision energies between 3-10 eV (centre-of-mass, c.m.). Relative translational energy distributions of the product ions showed that in the reaction with Ar the CO2+ product was mainly formed in reactions of the ground state of the dication, CO22+(X3Σg-), leading to the excited states of the product CO2+(A2Πu) and CO2+(B2Σu+). In the reaction with Ne, the largest probability had the process from the reactant dication excited state CO22+(1Σg+) leading to the product ion ground state CO2+(X2Πg). Less probable were processes between the other excited states of the dication CO22+, (1∆g), (1Σu-), (3∆u), also leading to the product ion ground state CO2+(X2Πg). Using the Landau-Zener model of the reaction window, relative populations of the ground and excited states of the dication CO22+ in the reactant beam were roughly estimated as (X3Σg):(1∆g):(1Σg+):(1Σu-):(3∆u) = 1.0:0.6:0.5:0.25:0.25.

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