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Theoretical Study on Reactions of Triplet Excited State Thioxanthone with Indole  [PDF]
Liang Shen,Hong-Fang Ji
International Journal of Molecular Sciences , 2009, DOI: 10.3390/ijms10104284
Abstract: In the present work, a theoretical study on the deactivation of triplet excited (T1) state thioxanthone (TX) by indole (INH) was performed, based on density functional theory calculations. Three feasible pathways, namely direct electron transfer from INH to T1 state TX, electron transfer followed by proton transfer from INH·+ to TX·– , and H-atom transfer from nitrogen of INH to keto oxygen of T1 state TX, were proposed theoretically to be involved in T1 state TX deactivation by INH.
Sorana Ionescu,Mihaela Hillebrand
Analele Universitatii Bucuresti : Chimie , 2003,
Abstract: The experimental data on 4-acetyldiphenylsulfide (I) were previously explained byconsidering the possibility of twisted intramolecular charge transfer (TICT) excited stateformation. In the present paper solvent dependent semiempirical calculations were performed insolvents of different polarities. The ground and excited states potential energy surfaces werebuilt in terms of the torsion angle about the single bond joining the two aromatic fragments ofthe molecule, acting as D and A. The ground state has quasiplanar geometry, but in the excitedstates also the orthogonal conformation corresponds to a minimum, stabilised in methanol due tothe large charge separation between the D and A fragments. The possibility of forming TICTexcited states for I and the solvent polarity effect on the relative stability of the TICT state isdiscussed.


中国物理 B , 1995,
Abstract: The main achievements in our research on the physical phenomena of the excited-state nonlinear absorption in a molecular system and its applications in photonic technology are described. In the first part of this paper, some energy-level models and rate-equations are used to explain various mechanisms of the excited-state nonlinear absorption under differ-ent conditions, such as reverse saturable absorption caused by the triplet and/or the singlet excited-state absorption; saturable absorption due to the first and/or the second singlet excited-state absorption; and the excited-state nonlinear absorption induced by two-photon absorption. The experimental results for metal-organic and C60 materials irradiated by ps and ns laser pulses are consistent with the simulated curves of the transmittance versus flu-ences. In the second part, the applications of excited-state nonlinear absorption in photonic techniques including optical bistability, optical switching, optical limiting, optical modula-tion, optical logic and optical storage are introduced. The working principles of the photonic devices based on the excited-state nonlinear absorption are presented. The experimental characteristic curves are found in good agreement with the theoretical simulations for these devices.
Theoretical Analysis of the Excited State Properties of Wybutine: A Natural Probe for Transfer RNA Dynamics  [PDF]
Ansuman Lahiri,Jozef Ulicny,Aatto Laaksonen
International Journal of Molecular Sciences , 2004, DOI: 10.3390/i5030075
Abstract: We have theoretically characterized the ground state and the excited state properties of wybutine, a naturally fluorescent modified base occuring in tRNAs, using configuration interaction singles (CIS) and time dependent density functional (TDDFT) methods. Both gas phase excited state properties and solvent effects, modelled through Onsager reaction field method, were considered. In addition to vertical excitation energies, the fluorescence transitions were calculated, based on S1 equilibrium geometry optimized at CIS level. Our computations show encouraging agreement with known experimental data either directly (TDDFT) or after applying empirical scaling (CIS). The fluorescence Stokes’ shift for the S0 ? S1 transition is computed taking into account the contributions from both intramolecular and solvent reorganization processes. The results suggest that intramolecular relaxation of the S1 state accounts for the major part of the magnitude of the Stokes’ shift, while the role of solvent reorganization seems to be of less importance.
Reconciliation of experimental and theoretical electric tensor polarizabilities of the cesium ground state  [PDF]
S. Ulzega,A. Hofer,P. Moroshkin,A. Weis
Physics , 2006, DOI: 10.1209/0295-5075/78/69901
Abstract: We present a new theoretical analysis of the strongly suppressed F- and M-dependent Stark shifts of the Cs ground state hyperfine structure. Our treatment uses third order perturbation theory including off-diagonal hyperfine interactions not considered in earlier treatments. A numerical evaluation of the perturbation sum using bound states up to n=200 yields ground state tensor polarizabilities which are in good agreement with experimental values, thereby bridging the 40-year-old gap between experiments and theory. We have further found that the tensor polarizabilities of the two ground state hyperfine manifolds have opposite signs, in disagreement with an earlier derivation. This sign error has a direct implication for the precise evaluation of the blackbody radiation shift in primary frequency standards.
Low temperature studies of the excited-state structure of Nitrogen-Vacancy color centers in diamond  [PDF]
A. Batalov,V. Jacques,F. Kaiser,P. Siyushev,P. Neumann,L. J. Rogers,R. L. McMurtrie,N. B. Manson,F. Jelezko,J. Wrachtrup
Physics , 2009, DOI: 10.1103/PhysRevLett.102.195506
Abstract: We report a study of the 3E excited-state structure of single nitrogen-vacancy (NV) defects in diamond, combining resonant excitation at cryogenic temperatures and optically detected magnetic resonance. A theoretical model of the excited-state structure is developed and shows excellent agreement with experimental observations. Besides, we show that the two orbital branches associated with the 3E excited-state are averaged when operating at room temperature. This study leads to an improved physical understanding of the NV defect electronic structure, which is invaluable for the development of diamond-based quantum information processing.
The theory and experiment of solute migration caused by excited state absorptions

Jin Xiao,Wang Yu-Xiao,Shui Min,Li Chang-Wei,Yang Jun-Yi,Zhang Xue-Ru,Yang Kun,Song Ying-Lin,

中国物理 B , 2010,
Abstract: Nonsymmetrical transition from reverse-saturable absorption (RSA) to saturable absorption (SA) caused by excited state absorption induced mass transport of the CuPcTs dissolved in dimethyl sulfoxide is observed in an open aperture Z-scan experiment with a 21-ps laser pulse. The nonsymmetrical transition from RSA to SA is ascribed neither to saturation of excited state absorption nor to thermal induced mass transport, the so-called Soret effect. In our consideration, strong nonlinear absorption causes the rapid accumulation of the non-uniform kinetic energy of the solute molecules. The non-uniform kinetic field in turn causes the migration of the solute molecules. Additionally, an energy-gradient-induced mass transport theory is presented to interpret the experimental results, and the theoretical calculations are also taken to fit our experimental results.
Inhibition of electromagnetically induced absorption due to excited state decoherence in Rb vapor  [PDF]
H. Failache,P. Valente,G. Ban,V. Lorent,A. Lezama
Physics , 2002, DOI: 10.1103/PhysRevA.67.043810
Abstract: The explanation presented in [Taichenachev et al, Phys. Rev. A {\bf 61}, 011802 (2000)] according to which the electromagnetically induced absorption (EIA) resonances observed in degenerate two level systems are due to coherence transfer from the excited to the ground state is experimentally tested in a Hanle type experiment observing the parametric resonance on the $% D1$ line of $^{87}$Rb. While EIA occurs in the $F=1\to F^{\prime}=2 $ transition in a cell containing only $Rb$ vapor, collisions with a buffer gas ($30 torr$ of $Ne$) cause the sign reversal of this resonance as a consequence of collisional decoherence of the excited state. A theoretical model in good qualitative agreement with the experimental results is presented.
Theoretical Study of the Influence of Femtosecond Laser Wavelength on the Evolution of a Double-Minimum Electronic Excited State Wave Packet for NaRb

MA Ning,WANG Mei-Shan,XIONG De-Lin,YANG Chuan-Lu,MA Xiao-Guang,WANG De-Hua,

中国物理快报 , 2010,
Abstract: Employing the two-state model and the time-dependent wave packet method, the influence of femtosecond laser wavelength on the evolution of the double-minimum electronic excited state wave packet is numerically investigated. For different laser wavelengths, evolutions of the double-minimum electronic excited state wave packet with time and internuclear distance are different. One can control the evolution of the wave packet by varying the laser wavelength appropriately, which will benefit the light manipulation of atomic and molecular processes. Furthermore, study of the dynamics of the NaRb molecule may yield clues to creating an ultracold molecule.
Experimental time-resolved photoemission and ab initio study of lifetimes of excited electrons in Mo and Rh  [PDF]
A. M?nnich,J. Lange,M. Bauer,M. Aeschlimann,I. A. Nechaev,V. P. Zhukov,P. M. Echenique,E. V. Chulkov
Physics , 2006, DOI: 10.1103/PhysRevB.74.035102
Abstract: We have studied the relaxation dynamics of optically excited electrons in molybdenum and rhodium by means of time resolved two-photon photoemission spectroscopy (TR-2PPE) and ab initio electron self-energy calculations performed within the GW and GW+T approximations. Both theoretical approaches reproduce qualitatively the experimentally observed trends and differences in the lifetimes of excited electrons in molybdenum and rhodium. For excitation energies exceeding the Fermi energy by more than 1 eV, the GW+T theory yields lifetimes in quantitative agreement with the experimental results. As one of the relevant mechanisms causing different excited state lifetime in Mo and Rh we identify the occupation of the 4d bands. An increasing occupation of the 4d bands results in an efficient decrease of the lifetime even for rather small excitation energies of a few 100 meV.
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