INTERPLAY BETWEEN STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES
... and a double-wall nanotube. In these calculations, the C4+ ion charges in each nanotube wall have been smeared out into infinitely thin cylindrical walls, representing a “2D jellium background”, and only the C2s and C2p valence electrons have been considered as active. Our description of Pb nanowires ...
... and a double-wall nanotube. In these calculations, the C4+ ion charges in each nanotube wall have been smeared out into infinitely thin cylindrical walls, representing a “2D jellium background”, and only the C2s and C2p valence electrons have been considered as active. Our description of Pb nanowires ...
Optical Properties of Low Dimensional Semiconductor Materials
... It is normally difficult to characterize, both experimentally and theoretically, the band structure in the whole Brillouin zone. Many theoretical methods adopt some assumptions and approximations and have to be calibrated together with the experiments. One method to calculate the band structure is c ...
... It is normally difficult to characterize, both experimentally and theoretically, the band structure in the whole Brillouin zone. Many theoretical methods adopt some assumptions and approximations and have to be calibrated together with the experiments. One method to calculate the band structure is c ...
Quantum effects in energy and charge transfer in an
... where ωμν = E μ − E ν , and the heat-bath operator Aμν is defined in Eq. (7). Here, we use the fact that the Hamiltonian H in Eq. (6) is also expressed in terms of the operators ρμν taken at the same moment of time t. For two of these operators, ρμν (t) and ραβ (t), we have simple multiplication rul ...
... where ωμν = E μ − E ν , and the heat-bath operator Aμν is defined in Eq. (7). Here, we use the fact that the Hamiltonian H in Eq. (6) is also expressed in terms of the operators ρμν taken at the same moment of time t. For two of these operators, ρμν (t) and ραβ (t), we have simple multiplication rul ...
Quantum effects in chemistry - Fritz Haber Center for Molecular
... titanium sapphire lasers through to the attosecond timescale that will challenge our understanding of the dynamics surrounding the Born-Oppenheimer principle, and is already beginning to be pursued [6]. The protocols applied to make measurements using these short-time techniques involve either multi ...
... titanium sapphire lasers through to the attosecond timescale that will challenge our understanding of the dynamics surrounding the Born-Oppenheimer principle, and is already beginning to be pursued [6]. The protocols applied to make measurements using these short-time techniques involve either multi ...
Fulltext
... on the energy level splitting between the ground and first excited states. Particle Coulomb interactions are strong in small quantum dots with a high potential barrier. However, large quantum dots are considered in our case due to the requirement of a 1.3 µm emission wavelength. Therefore, the parti ...
... on the energy level splitting between the ground and first excited states. Particle Coulomb interactions are strong in small quantum dots with a high potential barrier. However, large quantum dots are considered in our case due to the requirement of a 1.3 µm emission wavelength. Therefore, the parti ...
Highlights - UMD Physics
... exactly), make your best guess for the ground state wavefunction ΨGS ,Guess ( r ) (make sure it is normalized: ΨGS ,Guess ΨGS ,Guess = 1 ) and calculate the expectation value of the Hamiltonian with this wavefunction: ΨGS ,Guess Η ΨGS ,Guess . The true ground state energy is guaranteed to be less th ...
... exactly), make your best guess for the ground state wavefunction ΨGS ,Guess ( r ) (make sure it is normalized: ΨGS ,Guess ΨGS ,Guess = 1 ) and calculate the expectation value of the Hamiltonian with this wavefunction: ΨGS ,Guess Η ΨGS ,Guess . The true ground state energy is guaranteed to be less th ...
Ab initio Quantum and ab initio Molecular Dynamics of the
... H2 25,26,27,28,29,30,31 , O2 32,33,34,35 , and N2 36 on various transition metal surfaces. In particular the well-studied system H2 /Pd(100),5,7,25,37,38,39 which is the subject of our study, belongs to this class. An initially decreasing sticking probability had usually been explained by a precurso ...
... H2 25,26,27,28,29,30,31 , O2 32,33,34,35 , and N2 36 on various transition metal surfaces. In particular the well-studied system H2 /Pd(100),5,7,25,37,38,39 which is the subject of our study, belongs to this class. An initially decreasing sticking probability had usually been explained by a precurso ...
Synthesis and Optical Spectroscopy of Cadmium Chalcognide
... Synthesis and Optical Spectroscopy of Cadmium Chalcogenide Semiconductor Nanocrystals K. Lee, S.M. Ma, L. Creekmore, R. Battle, Q. Yang, J.T. Seo (Advisor) and B. Tabibi Department of Physics, Hampton University, Hampton, VA 23668, USA High optical quality Cd chalcogenide (Te, Se, and S) quantum dot ...
... Synthesis and Optical Spectroscopy of Cadmium Chalcogenide Semiconductor Nanocrystals K. Lee, S.M. Ma, L. Creekmore, R. Battle, Q. Yang, J.T. Seo (Advisor) and B. Tabibi Department of Physics, Hampton University, Hampton, VA 23668, USA High optical quality Cd chalcogenide (Te, Se, and S) quantum dot ...
Quantum Level Structures and Nonlinear Classical Dynamics
... Now that it is possible to measure (1, 2) or calculate (1, 3, 4) hundreds of highly excited molecular vibrational states for a given system, far from the normal mode regime, there is a clear need for some interpretive structure. Fortunately there are many cases in which the eigenvalues fall into pol ...
... Now that it is possible to measure (1, 2) or calculate (1, 3, 4) hundreds of highly excited molecular vibrational states for a given system, far from the normal mode regime, there is a clear need for some interpretive structure. Fortunately there are many cases in which the eigenvalues fall into pol ...
Magnetic phase diagram of the Hubbard model in three dimensions
... ward the zone center as the system is doped far away from half-filling. This latter behavior has suggested that the system can become ferromagnetic for low electron filling which is ruled out once the quantum fluctuations are included. Figure 4 shows a comparison of the transition temperature versus ...
... ward the zone center as the system is doped far away from half-filling. This latter behavior has suggested that the system can become ferromagnetic for low electron filling which is ruled out once the quantum fluctuations are included. Figure 4 shows a comparison of the transition temperature versus ...
1 Data Provided: Formula sheet and physical constants
... kB = 1.38×10−23 J K−1 = 8.62×10−5 eV K−1 c = 299 792 458 m s−1 ≈ 3.00×108 m s−1 ε0 = 8.85×10−12 F m−1 µ0 = 4π×10−7 H m−1 ...
... kB = 1.38×10−23 J K−1 = 8.62×10−5 eV K−1 c = 299 792 458 m s−1 ≈ 3.00×108 m s−1 ε0 = 8.85×10−12 F m−1 µ0 = 4π×10−7 H m−1 ...
A discrete variable representation study of the dynamics of the
... promote the OA7 molecule to higher vibrational levels where the tunneling splitting is higher. The fact that the path lengths are longer in OA7 may come as a surprise as in OA6 a more extended deformation of the hydrogen bond fragments takes place along the double proton transfer (see the geometrica ...
... promote the OA7 molecule to higher vibrational levels where the tunneling splitting is higher. The fact that the path lengths are longer in OA7 may come as a surprise as in OA6 a more extended deformation of the hydrogen bond fragments takes place along the double proton transfer (see the geometrica ...
Sharp Tunneling Peaks in a Parametric Oscillator: Quantum Resonances Missing
... h2 are exponentially smaller than those of h1 and can be disregarded. Equation (12) is in excellent agreement with numerical calculations, see Fig. 3, except for gn ! 0, since Eq. (8) must be modified for such gn . Numerically, the error is & 10% for jgn j=ð1 2 Þ1=2 * 0:5. Equation (12) should a ...
... h2 are exponentially smaller than those of h1 and can be disregarded. Equation (12) is in excellent agreement with numerical calculations, see Fig. 3, except for gn ! 0, since Eq. (8) must be modified for such gn . Numerically, the error is & 10% for jgn j=ð1 2 Þ1=2 * 0:5. Equation (12) should a ...
A molecular orbital method for inorganic molecules: application to
... difficulty above that encountered in the simpler SCCCMO method. The kinetic energy integrals can be expressed as linear combinations of overlap integrals,8b and the method of calculating the nuclear attraction integrals is identical with t h a t used for the overlap integrals. 29 The inclusion of th ...
... difficulty above that encountered in the simpler SCCCMO method. The kinetic energy integrals can be expressed as linear combinations of overlap integrals,8b and the method of calculating the nuclear attraction integrals is identical with t h a t used for the overlap integrals. 29 The inclusion of th ...
Angewandte - School of Physics
... antibonding orbitals. This leads to weakening of the OO bond that is reflected in a significant increase of its length (1.43 G in Figure 2 f) compared to that of the free molecule (1.25 G). Accompanying the activation process is a change in the spin state of the molecule from a triplet state in the ...
... antibonding orbitals. This leads to weakening of the OO bond that is reflected in a significant increase of its length (1.43 G in Figure 2 f) compared to that of the free molecule (1.25 G). Accompanying the activation process is a change in the spin state of the molecule from a triplet state in the ...
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.