scholarly journals Ab Initio Study of the Possible Single-Center Units for Binuclear Iron Complex [Fe2(bpym)3Cl4]

2008 ◽  
Vol 3 (2) ◽  
pp. 114-118
Author(s):  
Andrei Tihonovschi
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Iron Complex ◽  
Ab Initio Study ◽  
Single Center ◽  
Singlet States ◽  
First Excited State ◽  
Binuclear Iron

In present work we study two possible single-center units for binuclear iron complex Fe2(bpym)3Cl4 –[Fe(bpym)3]2+ and Fe(bpym)2Cl2. The obtained ground states for both studied systems are singlet states. In the case of Fe(bpym)2Cl2 the lowest excited states were calculated to be 240cm-1 (triplet) and 660cm-1 (quintet) above the ground state and so are placed according to Lande rule. These states could be populated at room temperatures. For [Fe(bpym)3]2+ first excited state was found to be about 6000cm-1 above the ground state and so cannot be populated at normal temperatures.

Ab initio study of the ground state and the first excited state of the rectangular (D2h)N4 molecule

2001 ◽  
Vol 347 (1-3) ◽  
pp. 220-228 ◽  
Author(s):  
Martina Bittererová ◽  
Henric Östmark ◽  
Tore Brinck
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Study ◽  
First Excited State

Low lying levels in 81Br

1969 ◽  
Vol 47 (20) ◽  
pp. 2255-2259 ◽  
Author(s):  
M. Salomon ◽  
C. Hojvat
Keyword(s):  
Excited State ◽  
Energy Level ◽  
Excited States ◽  
Ground State ◽  
Level Scheme ◽  
Coulomb Excitation ◽  
Transition Probability ◽  
Energy Level Scheme ◽  
First Excited State

Coulomb excitation of Br targets and the reaction 80Se(p,γ)81Br were used to populate the low lying excited states of 81Br and an energy level scheme is proposed. The reduced transition probability from the ground state to the first excited state of 81Br (276 keV) has been measured to be B(E2) = 410 ± 40 e2 f4.

Theoretical and Experimental Investigation on Dipole Moment of Synthetized yt-Base in the Ground and Excited States

1979 ◽  
Vol 34 (2) ◽  
pp. 172-175 ◽  
Author(s):  
I. Gryczyński ◽  
Ch. Jung ◽  
A. Kawski ◽  
S. Paszyc ◽  
B. Skalski
Keyword(s):  
Experimental Investigation ◽  
Dipole Moment ◽  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Fluorescence Spectra ◽  
Dipole Moments ◽  
Aprotic Solvents ◽  
Absorption And Fluorescence Spectra ◽  
First Excited State

Abstract The electric dipole moment of yt-Base calculated by the CNDO/S and JNDO/S method is μg = 3.42 D and μg = 3.74 D in the ground state and μe = 4.41 D and μe = 5.67 D in the first excited ππ*-state, respectively, μg and μe being nearly antiparallel. Measurements of absorption and fluorescence spectra of yt-Base in aprotic solvents of different polarity yielded μg = 3.8 D and μe = 4.3 D and the directions of dipole moments were found to be nearly antiparallel.This comparison may be considered as an indication for the ππ* character of the observable first excited state, although the CNDO/S-and JNDO/S-calculations predict a nπ*-state as the lowest lying excited state

Structure of free complement wavefunction for the ground and the first excited state of helium atom

2017 ◽  
Vol 16 (06) ◽  
pp. 1750048
Author(s):  
Mohammad Mostafanejad
Keyword(s):  
Excited State ◽  
Symmetric Group ◽  
Helium Atom ◽  
Excited States ◽  
Ground State ◽  
Triplet Excited State ◽  
Ground State Wavefunction ◽  
First Excited State ◽  
Orbital Exponents ◽  
Elegant Form

We review the fundamental ideas of free complement (FC) method through its application on both ground and first excited states of helium atom. We have found that lower energies can be obtained with fewer number of terms in the FC expansion of the ground state wavefunction. In this case, the optimization of orbital exponents was not necessary for achieving spectroscopic accuracy, especially at higher orders where the structure of the FC wavefunction converges to that of the exact one. We have discovered that permanents naturally appear in the FC expansion of the first triplet excited state wavefunction. Including permanents in the FC expansion is shown to be energetically important for the first triplet excited state of helium atom whereas it is not computationally favorable at higher orders. Finally, considering the group theoretical properties of the symmetric group [Formula: see text] and using immanants, a compact and more elegant form for the FC expansion of the first triplet excited state of the helium atom is achieved.

Ab initio study on the decomposition of first excited state HOOO radicals

2007 ◽  
Vol 9 (4) ◽  
pp. 466-469 ◽  
Author(s):  
Jing Yang ◽  
Qian Shu Li ◽  
Shaowen Zhang
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ab Initio Study ◽  
First Excited State
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