Violation of Hund's Rule in Molecules: Predicting the Excited-State Energy Inversion by TD-DFT with Double-Hybrid Methods

Properties of the excited state of strong-coupling impurity bound polaron in an asymmetric quantum dot are studied by using linear combination operator and unitary transformation methods. The first internal excited state energy, the excitation energy and the transition frequency between the first internal excited and the ground states of the impurity bound polaron as functions of the transverse and the longitudinal effective confinement lengths of the dot, the electron–phonon coupling strength and the Coulomb bound potential were derived. Our numerical results show that they will increase with decreasing the effective confinement lengths, due to interesting quantum size confining effects. But they are an increasing functions of the Coulomb bound potential. The first internal excited state energy is a decreasing function of the electron–phonon coupling strength whereas the transition frequency and the excitation energy are an increasing one of the electron–phonon coupling strength.

Download Full-text

Excited-State Energy-Transfer Dynamics in Self-Assembled Triads Composed of Two Porphyrins and an Intervening Bis(dipyrrinato)metal Complex

Inorganic Chemistry ◽

10.1021/ic034559m ◽

2003 ◽

Vol 42 (21) ◽

pp. 6629-6647 ◽

Cited By ~ 157

Author(s):

Lianhe Yu ◽

Kannan Muthukumaran ◽

Igor V. Sazanovich ◽

Christine Kirmaier ◽

Eve Hindin ◽

...

Keyword(s):

Energy Transfer ◽

Excited State ◽

Metal Complex ◽

State Energy ◽

Excited State Energy ◽

Self Assembled

Download Full-text

Diethyl ether adducts of bis(pentamethylcyclopentadienyl)europium(II) and -ytterbium(II). Excited-state energy transfer with organolanthanoid complexes

Organometallics ◽

10.1021/om00131a029 ◽

1985 ◽

Vol 4 (12) ◽

pp. 2223-2225 ◽

Cited By ~ 10

Author(s):

Alan C. Thomas ◽

Arthur B. Ellis

Keyword(s):

Energy Transfer ◽

Excited State ◽

Diethyl Ether ◽

State Energy ◽

Excited State Energy

Download Full-text

Mono- Versus Bicyclic Carbene Metal Amide Photoemitters: Which Design Leads to Best Performance?

10.26434/chemrxiv.11905557 ◽

2020 ◽

Author(s):

Florian Chotard ◽

Vasily Sivchik ◽

Mikko Linnolahti ◽

Manfred Bochmann ◽

Alexander Romanov

Keyword(s):

Excited State ◽

State Energy ◽

Conformational Flexibility ◽

Quantum Yields ◽

Carbene Ligands ◽

Lumo Energy ◽

Excited State Energy ◽

Excited State Lifetimes

New luminescent “carbene-metal-amide” (CMA) Cu, Ag and Au complexes based on monocyclic (C6) or bicyclic six-ring (BIC6) cyclic (alkyl)(amino)carbene ligands illustrates the effects of LUMO energy stabilization, conformational flexibility and excited state energy on the photoemission properties, leading to near-quantitative quantum yields, short excited state lifetimes Cu > Au > Ag down to 0.5 µs and high radiative rates of 10<sup>6</sup> s<sup>–1</sup>.

Download Full-text

Porphyrin Antennas on Carbon Nanodots: Excited State Energy and Electron Transduction

Angewandte Chemie International Edition ◽

10.1002/anie.201704544 ◽

2017 ◽

Vol 56 (40) ◽

pp. 12097-12101 ◽

Cited By ~ 35

Author(s):

Francesca Arcudi ◽

Volker Strauss ◽

Luka Đorđević ◽

Alejandro Cadranel ◽

Dirk M. Guldi ◽

...

Keyword(s):

Excited State ◽

State Energy ◽

Carbon Nanodots ◽

Excited State Energy

Download Full-text

Evaluation of AlGaAs/GaAs Heterointerface by Shubnikov-de Haas Oscillation Measurements

MRS Proceedings ◽

10.1557/proc-77-479 ◽

1986 ◽

Vol 77 ◽

Author(s):

Kazumi Kasai ◽

H. Tanaka ◽

H. Itoh ◽

T. Oh-Hori ◽

M. Takikawa ◽

...

Keyword(s):

Excited State ◽

State Energy ◽

Energy Levels ◽

Interface Model ◽

Dimensional Electron ◽

Excited State Energy ◽

Haas Oscillation ◽

First Excited State ◽

A New Technique

ABSTRACTThe measurement of Shubnikov-de Haas(SdH) oscillation is proposed as a new technique for evaluating the quality of a heterointerface. The first excited state of 2-dimensional electron energy levels is determined for several samples using the measurements of SdH oscillation. Lower values of the first excited state energy are found for the samples with a low mobility. The low value can be approximately explained in terms of graded interface model.

Download Full-text