Explicit calculation of the excited electronic states of the photosystem II reaction centre

2015 ◽  
Vol 17 (5) ◽  
pp. 3295-3302 ◽  
Author(s):  
Terry J. Frankcombe
Keyword(s):  
Charge Transfer ◽  
Photosystem Ii ◽  
Excited States ◽  
Electronic States ◽  
Explicit Calculation ◽  
Reaction Centre ◽  
Excited Electronic States

The excited states of the photosystem II reaction centre cofactors have been calculated as a single “supermolecule”. Charge transfer states are shown to be dependent on electrostatic environment.

scholarly journals Variational calculations of excited states via direct optimization of the orbitals in DFT

2020 ◽  
Vol 224 ◽  
pp. 448-466 ◽  
Author(s):  
Gianluca Levi ◽  
Aleksei V. Ivanov ◽  
Hannes Jónsson
Keyword(s):  
Excited States ◽  
Electronic States ◽  
Optimization Method ◽  
Density Functionals ◽  
Excited Electronic States ◽  
Direct Optimization ◽  
Variational Calculations

A direct optimization method for obtaining excited electronic states using density functionals is presented.

Excited electronic states in dark biological process

1973 ◽  
Vol 6 (4) ◽  
pp. 485-501 ◽  
Author(s):  
G. Cilento
Keyword(s):  
Amino Acids ◽  
Excited States ◽  
Electronic Excitation ◽  
Light Emission ◽  
Biological Process ◽  
Electronic States ◽  
Aromatic Amino Acids ◽  
Active Species ◽  
Excited Electronic States ◽  
Transfer Processes

It is well known that excited states may be generated chemically in biological systems as evidencex and by the phenomenon of bioluminescence and it is natural to suspect that they may also be generated and used in dark processes (Szent-Györgyi, 1941; Steele, 1963; Cilento, 1965; White & Wei, 1970; Whiteet al.1971). Förster (1967) has pointed out that electronic excitation and subsequent transfer processes may occur in biological dark systems despite the fact that the energy available from enzymic processes is too low to excite aromatic amino acids and other biochemical structures. Hastings (1968) suggests that in some organisms light emission is just an alternative to the formation of an active species.

Electronic Spectra of Single-Crystal Maleonitriledithiolate Complexes of Iridium (I): [Ir(CO)2mnt] TBA (mnt ≡ [S2C2(CN)2]2-; TBA ≡ [(C4H9)4N] + )

1989 ◽  
Vol 44 (11) ◽  
pp. 1057-1062
Author(s):  
U. Riedl ◽  
G. Gliemann
Keyword(s):  
Charge Transfer ◽  
Magnetic Fields ◽  
Optical Absorption ◽  
Single Crystal ◽  
Electronic Spectra ◽  
Electronic States ◽  
Emission Spectra ◽  
Spin Orbit ◽  
Excited Electronic States ◽  
Decay Times

The polarized optical absorption and emission (spectra, decay times) of single-crystal [lr(CO)2mnt] TBA at temperatures 2 K≦T≤295 K and homogeneous magnetic fields O≦H≦6T are reported. The highly resolved spectra show 0-0 transitions with vibrational satellites and phonon side bands. Applied magnetic fields yield no effect on the emission. The lowest excited electronic states can be assigned to the spin-orbit components A′1 B′1 and B′1 of the charge transfer triplet 3A2 (symmetry C2v)

Excited electronic states of 1, 3-butadiene

1955 ◽  
Vol 230 (1182) ◽  
pp. 322-330 ◽  
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Energy Levels ◽  
Electronic States ◽  
Interaction Method ◽  
Excited Electronic States ◽  
Configuration Interaction Method ◽  
Self Consistent ◽  
Electronic Wave Function ◽  
Orthogonal Set

Approximate self-consistent orbitals for excited electronic states of cis - and trans -1, 3- butadiene are obtained by a modification of Roothaan’s procedure, in the non-empirical π-electron approximation. The integrals used were evaluated by Parr & Mulliken for calculation of the ground-state electronic wave function. The effects of configuration interaction are calculated by an approximate method and compared with an exact calculation. Molecular orbitals have been obtained both with and without the auxiliary condition that spatial factors of both α and β spin-orbitals should be members of a single orthogonal set. Semiempirical values for the basic integrals, due to Pariser & Parr, have also been used to calculate the energies of excited states by the approximate configuration interaction method. Energy levels derived from the Pariser-Parr integrals are in close agreement with observed levels, which differ considerably from those calculated from the Parr-Mulliken non-empirical integrals.

Low-energy excited states of divanadium: a matrix isolation and MRCI study

2016 ◽  
Vol 18 (21) ◽  
pp. 14667-14677 ◽  
Author(s):  
Olaf Hübner ◽  
Hans-Jörg Himmel
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Configuration Interaction ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Electronic States ◽  
Low Energy ◽  
Excited Electronic States ◽  
Complete Active Space ◽  
Self Consistent

The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals).

Ultrafast dynamics in LMCT and intraconfigurational excited states in hexahaloiridates(iv), models for heavy transition metal complexes and building blocks of quantum correlated materials

2020 ◽  
Vol 22 (30) ◽  
pp. 17351-17364
Author(s):  
Darya S. Budkina ◽  
Firew T. Gemeda ◽  
Sergey M. Matveev ◽  
Alexander N. Tarnovsky
Keyword(s):  
Excited States ◽  
Transition Metal Complexes ◽  
Electronic States ◽  
Building Blocks ◽  
Ultrafast Dynamics ◽  
Relaxation Dynamics ◽  
Excited Electronic States ◽  
Ultrafast Relaxation ◽  
Jahn Teller ◽  
Jahn Teller Effect

Two heavy octahedral Ir(iv) halides in intraconfigurational and LMCT excited electronic states with ultrafast relaxation dynamics driven by the Jahn–Teller effect.

scholarly journals Molecular Orbital Theory of the Electronic Structure of Organic Compounds IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes

1982 ◽  
Vol 37 (3) ◽  
pp. 232-237
Author(s):  
Horacio Grinberg ◽  
Julio Marañon ◽  
Oscar M. Sorarrain
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Excited States ◽  
Intramolecular Charge Transfer ◽  
Electronic States ◽  
Solvation Energy ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Large Molecules

Abstract The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The 1 3 B2(n0π*) and 1 3 A2 (n0π*) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carbon atom of the carbonyl group, which is supported by electron density calculations of these excited states. The solvation energy was incorporated in the calculations.

Sign in / Sign up

Export Citation Format

Share Document