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[en] The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transport and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.
[en] The potential energy curve (PEC) of HI(X1Σ+) molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEC of HI(X1Σ+), the spectroscopic parameters of three isotopes, HI(X1Σ+), DI(X1Σ+) and TI(X1Σ+), are determined in the present work. For the HI(X1Σ+), the values of D0, De, Re, ωe, ωeχe, αe and Be are 3.1551 eV, 3.2958 eV, 0.16183 nm, 2290.60 cm−1, 40.0703 cm−1, 0.1699 cm−1 and 6.4373 cm−1, respectively; for the DI (X1Σ+), the values of D0, De, Re, ωe, ωeχe, αe and Be are 3.1965 eV, 3.2967 eV, 0.16183 nm, 1626.8 cm−1, 20.8581 cm−1, 0.0611 cm−1 and 3.2468 cm−1, respectively; for the TI (X1Σ+), the values of D0, De, Re, ωe, ωeχe, αe and Be are of 3.2144 eV, 3.2967 eV, 0.16183 nm, 1334.43 cm−1, 14.0765 cm−1, 0.0338 cm−1 and 2.1850 cm−1, respectively. These results accord well with the available experimental results. With the PEC of HI(X1Σ+) molecule obtained at present, a total of 19 vibrational states are predicted for the HI, 26 for the DI, and 32 for the TI, when the rotational quantum number J is equal to zero (J = 0). For each vibrational state, vibrational level G(v), inertial rotation constant Bv and centrifugal distortion constant Dv are determined when J = 0 for the first time, which are in excellent agreement with the experimental results. (atomic and molecular physics)
[en] We present the analytical results at the mean-field level for the asymmetrical fermion system with attractive contact interaction at zero temperature. The results can be expressed in terms of linear combinations of the elliptic integrals of the first and second kinds. In the limit of small gap parameter, we discuss how the asymmetry in fermion species affects the phases of the ground state of the system. In the limit of large gap parameter, we show that two candidate phases are competing for the system's ground state. The Sarma phase containing a pure Fermi fluid and a mixed condensate is favored at a large degree of asymmetry. The separated phase consisting of a pure Fermi fluid and a boson condensate supports the system at a small degree of asymmetry. The two phases are degenerate in the limit of infinite pairing gap
[en] The transverse decoherence of the kicked beam due to amplitude dependent tune shift and the linear and the second order chromaticity are studied. For the kicked beam the closed analytical expression for the beam centroid evolution in subsequent turns is obtained. Analysis of the kicked beam centroid signal on the machine optical characteristics is given.
[en] This paper proposes the principle of SMES capacity determination for power system stable operation. Adopting the energy function method, the mechanism of SMES damping power oscillation in the classical single-machine infinite-bus (SMIB) system is analyzed. The released kinetic energy during disturbance is the original of power system oscillation, which is taken as the principle of SMES capacity determination. Then, the influence of fault type, fault position, and fault clearing time on the SMES capacity determination are discussed. Using MATLAB simulation, the principle of SMES capacity determination is evaluated.
[en] Highlights: • We examined the attainment of the Conical Intersection (CI) in Hipoxantine (Hx). • Charge transfer in the molecule is very important in the evolution of S0 and S1. • Aromaticity impairment and push pull systems in Hx are crucial in attaining its CI. • QTAIM offers valuable tools to study the photostability of nucleobases. We analyzed the evolution of the electron density across the S0 and S1 states potential energy curves of hypoxanthine (Hx) using the Quantum Theory of Atoms in Molecules (QTAIM). Examination of QTAIM energies and electronic populations indicates that charge transfer processes are important in the stabilization of the S1 state towards the Conical Intersection (CI) which confers to Hx its photostability. Our results point that the rise of energy of the S0 state approaching the CI is accompanied by a loss of aromaticity of hypoxanthine. Overall, the analyses presented herein give important insights on the photostability of nucleobases.
[en] We compute binding energies and root-mean-square radii for weakly bound systems of N=4 and 5 identical bosons. Ground and first excited states of an N-body system appear below the threshold for binding the system with N-1 particles. Their root-mean-square radii approach constants in the limit of weak binding. Their probability distributions are on average located in nonclassical regions of space which result in universal structures. Radii decrease with increasing particle number. The ground states for more than five particles are probably nonuniversal, whereas excited states may be universal.
[en] Many important classes of surface reactions exhibit both high heats of reaction and large, positive activation energies. In addition, many surface reactions often occur in thermally isolated environments. As a result, significant autothermic effects are possible. In part I of this article, a generalized model of these effects is presented which describes the enhancement in reaction rate as a function of activation energy, bulk temperature, and a parameter termed the characteristic temperature. Reactant concentration and reaction order effects are also considered. Part II of this work presents the application of this model to numerous experimental plasma etching data
[en] We discuss theoretically the properties of an electromechanical oscillating system whose operation is based upon the cyclic conservative conversion between gravitational potential, kinetic and magnetic energies. The system consists of a superconducting coil subjected to a constant external force and to magnetic fields. The coil oscillates and has induced in it a rectified electrical current whose magnitude may reach hundreds of amperes. The design differs from that of most conventional superconductor machines since the motion is linear (and practically unnoticeable depending on frequency) rather than rotatory and it does not involve high speeds. Furthermore, there is no need for an external electrical power source to start up the system. We also show that the losses for such a system can be made extremely small for certain operational conditions, so that by reaching and keeping resonance the system's main application should be in the generation and storage of electromagnetic energy. (rapid communication)