Theoretical methods that help understanding the structure and
... also produced. Some of them have been interfaced with userfriendly appliances which provide a sense of beauty and perfection to the layman practitioner. Often used terms, like ab initio or highly accurate calculation, reinforce this feeling. However, it is worth pointing out that in some sense, this ...
... also produced. Some of them have been interfaced with userfriendly appliances which provide a sense of beauty and perfection to the layman practitioner. Often used terms, like ab initio or highly accurate calculation, reinforce this feeling. However, it is worth pointing out that in some sense, this ...
Quantum mechanical force field for water with explicit electronic
... development because of their computational efficiency. However, most such semiempirical models were not optimized to describe intermolecular interactions that are essential for modeling condensed-phase systems.40–43 Part of the problems has been remedied through the incorporation of empirically damp ...
... development because of their computational efficiency. However, most such semiempirical models were not optimized to describe intermolecular interactions that are essential for modeling condensed-phase systems.40–43 Part of the problems has been remedied through the incorporation of empirically damp ...
LMM Auger spectra of Cu, Zn, Ga, and Ge, II. Relationship with the L
... In Fig. I the L, PI4,M4, Auger spectra of Cu, Zn, Ga, and Ge are shown on a relative energy scale. Aside from the overall resemblance between the spectra of the four materials there are also certain differences. The most important features to be noticed are the following: (a) The relative intensity ...
... In Fig. I the L, PI4,M4, Auger spectra of Cu, Zn, Ga, and Ge are shown on a relative energy scale. Aside from the overall resemblance between the spectra of the four materials there are also certain differences. The most important features to be noticed are the following: (a) The relative intensity ...
Vers un plan détaillé (début 08/11/01)
... Cavity QED, a realm of Physics that has demonstrated the possibility of reversible exchanges of excitation between the cavity modes and the atom (see e.g. Haroche, 1992), or that permits such spectacular effects as the enhancement/inhibition of the atomic spontaneous emission with respect to the ato ...
... Cavity QED, a realm of Physics that has demonstrated the possibility of reversible exchanges of excitation between the cavity modes and the atom (see e.g. Haroche, 1992), or that permits such spectacular effects as the enhancement/inhibition of the atomic spontaneous emission with respect to the ato ...
Landau-Zener-Stückelberg-Majorana lasing in circuit quantum
... the transmission maxima at zero bias are shown in Fig. 1(b). By increasing the driving amplitude from zero to 0.21, 1.76, and 2.50 V the maximal transmission of the resonator increases and the bandwidth subsequently decreases from 280 to 121, 20, and 5.4 kHz. These values are obtained from the fit o ...
... the transmission maxima at zero bias are shown in Fig. 1(b). By increasing the driving amplitude from zero to 0.21, 1.76, and 2.50 V the maximal transmission of the resonator increases and the bandwidth subsequently decreases from 280 to 121, 20, and 5.4 kHz. These values are obtained from the fit o ...
Hyperfine Structure of Cs2 Molecules in Electronically Excited States
... [1, 2, 3, 4, 5, 6]. For example, spectroscopy of rotational and vibrational (rovibrational) levels might contribute to answering the question whether fundamental constants are indeed constant [44]. It is possible that the values of fundamental constants vary with time. Accurate measurements on rovi ...
... [1, 2, 3, 4, 5, 6]. For example, spectroscopy of rotational and vibrational (rovibrational) levels might contribute to answering the question whether fundamental constants are indeed constant [44]. It is possible that the values of fundamental constants vary with time. Accurate measurements on rovi ...
Reaction Dynamics of Zr and Nb with Ethylene
... required to access the insertion intermediate. Although diabatic curves of different spin multiplicities are more weakly coupled than those of the same multiplicity, for 4d series atoms, spinorbit interactions can effectively couple the two states. Calculations suggest that when the system accesses ...
... required to access the insertion intermediate. Although diabatic curves of different spin multiplicities are more weakly coupled than those of the same multiplicity, for 4d series atoms, spinorbit interactions can effectively couple the two states. Calculations suggest that when the system accesses ...
Experimental and Computational Evidence of Metal‑O2 Activation
... serves as a fairly rigorous criterion for evaluating transition states. The Transition State Theory formalism in eq 4 requires isotopic imaginary modes to define the isotope effect on the reaction coordinate (18νRC) and 3N-6 stable isotopic vibrations to define the isotope effect on the pseudoequilibriu ...
... serves as a fairly rigorous criterion for evaluating transition states. The Transition State Theory formalism in eq 4 requires isotopic imaginary modes to define the isotope effect on the reaction coordinate (18νRC) and 3N-6 stable isotopic vibrations to define the isotope effect on the pseudoequilibriu ...
OPENNESS OF MANY-ELECTRON QUANTUM SYSTEMS FROM
... ditions on the 1-RDM are required to ensure that it arises • A general from N-fermion pure state outermatrix product of the Nthe integration of is anexpressible N -fermion by purethe density eneral N -fermion fermion wave function ermion ensemble N D(1, 2, .., N ; 1̄, 2̄, .., N̄ ) = Ψ(1, 2, .., N ) ...
... ditions on the 1-RDM are required to ensure that it arises • A general from N-fermion pure state outermatrix product of the Nthe integration of is anexpressible N -fermion by purethe density eneral N -fermion fermion wave function ermion ensemble N D(1, 2, .., N ; 1̄, 2̄, .., N̄ ) = Ψ(1, 2, .., N ) ...
Quantum theory of ion-atom interactions
... This thesis consists of a series of theoretical efforts aimed at reformulating the quantum theory of ion-atom interactions using quantum-defect theory that is based on the analytic solutions for the long-range, −1/R4 , polarization potential. Ion-atom interactions, especially at cold temperatures of ...
... This thesis consists of a series of theoretical efforts aimed at reformulating the quantum theory of ion-atom interactions using quantum-defect theory that is based on the analytic solutions for the long-range, −1/R4 , polarization potential. Ion-atom interactions, especially at cold temperatures of ...
Alkyl Chain Length Dependence of the Dynamics and Structure in
... The FT-IR absorption spectra of the CN stretch show a small but measurable peak shift and a slight broadening as the alkyl chain length is increased. The changes in the spectra, though minor, are an indication that the chain length does have some impact on the structure of the ionic regions, resulti ...
... The FT-IR absorption spectra of the CN stretch show a small but measurable peak shift and a slight broadening as the alkyl chain length is increased. The changes in the spectra, though minor, are an indication that the chain length does have some impact on the structure of the ionic regions, resulti ...
Spin current source based on a quantum point contact with local
... maps of Figs. 8(b,f) show that the modes where the electron spin is oriented parallel to the x-direction [Fig. 8(a,e)] are mainly backscattered at the constriction and the corresponding transfer probabilities are T+ = 0.16 and T+ = 0.04. On the other hand the spin negative modes are conducting with ...
... maps of Figs. 8(b,f) show that the modes where the electron spin is oriented parallel to the x-direction [Fig. 8(a,e)] are mainly backscattered at the constriction and the corresponding transfer probabilities are T+ = 0.16 and T+ = 0.04. On the other hand the spin negative modes are conducting with ...
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... Abstract: The geometrical structures and photophysical properties of Ir(4,6-dFppy)2 (pic) (FIrpic) and its derivative (o-FIr, m-FIr, p-FIr) with dimethylamine substituted at the picolinic acid (N∧ O) ligand were fully investigated by density functional theory and time-dependent density functional th ...
... Abstract: The geometrical structures and photophysical properties of Ir(4,6-dFppy)2 (pic) (FIrpic) and its derivative (o-FIr, m-FIr, p-FIr) with dimethylamine substituted at the picolinic acid (N∧ O) ligand were fully investigated by density functional theory and time-dependent density functional th ...
Franck–Condon principle
The Franck–Condon principle is a rule in spectroscopy and quantum chemistry that explains the intensity of vibronic transitions. Vibronic transitions are the simultaneous changes in electronic and vibrational energy levels of a molecule due to the absorption or emission of a photon of the appropriate energy. The principle states that during an electronic transition, a change from one vibrational energy level to another will be more likely to happen if the two vibrational wave functions overlap more significantly.