Adiabatic process of higher electronically excited states: luminescence from an excited state biradical generated by irradiation of benzophenone-substituted cyclopropanes

2016 ◽  
Vol 30 (4) ◽  
pp. e3636 ◽  
Author(s):  
Yasunori Matsui ◽  
Toru Oishi ◽  
Eisuke Ohta ◽  
Hiroshi Ikeda
Keyword(s):  
Excited State ◽  
Excited States ◽  
Adiabatic Process ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Substituted Cyclopropanes

scholarly journals Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs

2013 ◽  
Vol 9 (S297) ◽  
pp. 344-348 ◽  
Author(s):  
R. C. Fortenberry
Keyword(s):  
Excited State ◽  
Excited States ◽  
State Of The Art ◽  
Spectroscopic Constants ◽  
Coupled Cluster ◽  
Electronic Excitations ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Electronically Excited ◽  
Enolate Anion

AbstractThe dipole-bound excited state of the methylene nitrile anion (CH2CN−) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium (ISM), making the existence for the anion possible. This work applies state-of-the-art ab initio methods such as coupled cluster theory to reproduce accurately the electronic excitations for CH2CN− and the similar methylene enolate anion, CH2CHO−. This same approach has been employed to indicate that 19 other anions may possess electronically excited states, five of which are valence in nature. Concurrently, in order to assist in the detection of these anions in the ISM, work has also been directed towards predicting vibrational frequencies and spectroscopic constants for these anions through the use of quartic force fields (QFFs). Theoretical rovibrational work on anions has thus far included studies of CH2CN−, C3H−, and is currently ongoing for similar systems.

scholarly journals Picosecond Transient Raman Spectra of S1 Bis(Methylstyryl)- Benzene: Observation of S1←SnResonance Emission

1999 ◽  
Vol 19 (1-4) ◽  
pp. 381-384
Author(s):  
Terry L. Gustafson ◽  
James D. Leonard
Keyword(s):  
Excited State ◽  
Excited States ◽  
Broad Band ◽  
Energy Shift ◽  
Model System ◽  
State Structure ◽  
Electronically Excited States ◽  
Constant Energy ◽  
Resonance Emission ◽  
Electronically Excited

We have been studying the excited state spectra of several molecules related to electroluminescent conducting polymers. The excited state structure corresponds to the conducting state in these systems. We have obtained data on 1,4-bis(2,2′-methylstyryl)- benzene (2MSB) as a model system of poly (P-phenylenevinylene) (PPV). We observe both sharp and broad features in the spectra. The sharp bands occur at a constant energy shift relative to the probe wavelength. We attribute the sharp bands to resonance Raman bands of the S1 state of 2MSB. We assign the broad band at ∼740 nm to resonance emission between Sn and S1. We believe that this is the first observation of resonance secondary radiation (RSR) between two electronically excited states in a large molecule.

Understanding the potential for efficient triplet harvesting with hot excitons

2019 ◽  
Vol 216 ◽  
pp. 395-413 ◽  
Author(s):  
T. Northey ◽  
T. Keane ◽  
J. Eng ◽  
T. J. Penfold
Keyword(s):  
Excited State ◽  
Excited States ◽  
Disordered Systems ◽  
State Energy ◽  
Electronically Excited States ◽  
Excited State Energy ◽  
Natural Systems ◽  
Electronically Excited ◽  
Significant Attention ◽  
Triplet Harvesting

Excited state energy transfer in disordered systems has attracted significant attention owing to the importance of this phenomenon in both artificial and natural systems that operate in electronically excited states.

Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study

Open Physics ◽  
2011 ◽  
Vol 9 (3) ◽  
Author(s):  
Hongfei Wang ◽  
Meishan Wang ◽  
Mingliang Xin ◽  
Enfu Liu ◽  
Chuanlu Yang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Excited State ◽  
Excited States ◽  
Intermolecular Hydrogen Bond ◽  
Hydrogen Bond Acceptor ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Hydrogen Bonding Dynamics ◽  
Hydrogen Bonded

AbstractThe time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogenbonding dynamics of methyl cyanide (MeNC) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations and electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states for the isolated MeNC and MeOH monomers, the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer are calculated by the DFT and TDDFT methods, respectively. An intermolecular hydrogen bond N≡C…H-O is formed between MeNC and methanol molecule. According to Zhao’s rule on the excited-state hydrogen bonding dynamics, we find the intermolecular hydrogen bonds N≡C…H-O are strengthened in electronically excited states of the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer, with the excitation energy of a related excited state being lowered and electronic spectral redshifts being induced. Furthermore, the hydrogen bond strengthening in the electronically excited state plays an important role on the photophysics and photochemistry of MeNC in solutions

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

Reactions of carbamides in electronically excited states

1978 ◽  
Vol 21 (11) ◽  
pp. 1513-1514
Author(s):  
Yu. A. Tishchenko ◽  
L. V. Orlovskaya ◽  
V. I. Danilova
Keyword(s):  
Excited States ◽  
Electronically Excited States ◽  
Electronically Excited
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