Rigorous results in electronic structure calculations
... problems. There are several numerical methods that try to tackle this problem, one of them is the reduced density matrix (RDM) method. This method leads to very large semidefinite programming problems (SDP), and is now wellestablished for a wide variety of molecules. The subject matter of this paper ...
... problems. There are several numerical methods that try to tackle this problem, one of them is the reduced density matrix (RDM) method. This method leads to very large semidefinite programming problems (SDP), and is now wellestablished for a wide variety of molecules. The subject matter of this paper ...
Photoelectron Spectroscopy of SO3 at 355 and 266 nm
... excitation of the out-of-plane bending motion (i.e., ν2 or “umbrella” mode). As demonstrated by Ellison et al. in a study of CH3 and CH3-,24 photoelectron spectroscopy on a system like this provides insights into the equilibrium geometry of the anion and the potential curve for the ν2 mode in the ne ...
... excitation of the out-of-plane bending motion (i.e., ν2 or “umbrella” mode). As demonstrated by Ellison et al. in a study of CH3 and CH3-,24 photoelectron spectroscopy on a system like this provides insights into the equilibrium geometry of the anion and the potential curve for the ν2 mode in the ne ...
The Effective Action for Local Composite Operators Φ2(x) and Φ4(x)
... enables us to obtain the two- and four-particle propagators up to h̄3 and h̄2 , respectively. Having in mind an application of the formalism in relativistic quantum field theory, we discuss the scalar theory in the space-time of ndimensions, keeping n arbitrary as long as possible. It is only in Sec ...
... enables us to obtain the two- and four-particle propagators up to h̄3 and h̄2 , respectively. Having in mind an application of the formalism in relativistic quantum field theory, we discuss the scalar theory in the space-time of ndimensions, keeping n arbitrary as long as possible. It is only in Sec ...
Early-stage relaxation of hot electrons by LO phonon emission Herve´ Castella
... broad phonon satellites,10 or the buildup of screening by excited carriers.11 Another approach to ultrafast dynamics describes the scattering processes via a hierarchy of equations for manyparticle correlation functions, which is truncated to a closed set of equations by mean-field arguments. These ...
... broad phonon satellites,10 or the buildup of screening by excited carriers.11 Another approach to ultrafast dynamics describes the scattering processes via a hierarchy of equations for manyparticle correlation functions, which is truncated to a closed set of equations by mean-field arguments. These ...
Polarization quantum beat spectroscopy of HCF„A˜1A …. II. Renner
... We now turn to the lower energy subband 1 ⫺ . Figure 3 displays an expanded view of the r R 0 branch of this subband, showing the rotational assignments and perturbation patterns, which were assigned wherever possible using combination differences. The assignments for r R 0 (4)- r R 0 (5) are specul ...
... We now turn to the lower energy subband 1 ⫺ . Figure 3 displays an expanded view of the r R 0 branch of this subband, showing the rotational assignments and perturbation patterns, which were assigned wherever possible using combination differences. The assignments for r R 0 (4)- r R 0 (5) are specul ...
Complete Lecture Notes
... exponential is clear. In fact, it consists of two waves, a Real part Re eix = cos(x), and an Imaginary part Im eix = sin(x). Importantly, these waves are always π/2 ’out-of-phase’ with each other (remember that cos(x) = sin(x + π/2)). The Real and Imaginary parts are therefore said to be orth ...
... exponential is clear. In fact, it consists of two waves, a Real part Re eix = cos(x), and an Imaginary part Im eix = sin(x). Importantly, these waves are always π/2 ’out-of-phase’ with each other (remember that cos(x) = sin(x + π/2)). The Real and Imaginary parts are therefore said to be orth ...
Concentration Fluctuations and Capacitive
... to a surface phase transition.19 In that regime, finite size effects not studied here are likely important. The capacitance calculated from electrode charge fluctuations should be symmetric around ΔΨ = 0 V, and any deviation is due to statistical uncertainty. ...
... to a surface phase transition.19 In that regime, finite size effects not studied here are likely important. The capacitance calculated from electrode charge fluctuations should be symmetric around ΔΨ = 0 V, and any deviation is due to statistical uncertainty. ...
New Concepts in Inverse Quantum Chemistry - ETH E
... defined as an assembly of atomic nuclei fixed in space, is a direct consequence of this approximation. For a given assembly of atomic nuclei and electrons, the nonrelativistic electronic Hamiltonian is unequivocally defined. The methods mentioned above aim at an approximate solution of the electroni ...
... defined as an assembly of atomic nuclei fixed in space, is a direct consequence of this approximation. For a given assembly of atomic nuclei and electrons, the nonrelativistic electronic Hamiltonian is unequivocally defined. The methods mentioned above aim at an approximate solution of the electroni ...
HOMOGENEOUS LINEWIDTH AND SPECTRAL
... dimensionalities. For all cases, the dispersions above the thick, horizontal zero energy line are for electrons, and the dispersions below are for holes. In the 2-D and 1-D cases, the dispersion shown is for the confined direction(s) only, while the 3-D dispersion can be used for the unconfined dire ...
... dimensionalities. For all cases, the dispersions above the thick, horizontal zero energy line are for electrons, and the dispersions below are for holes. In the 2-D and 1-D cases, the dispersion shown is for the confined direction(s) only, while the 3-D dispersion can be used for the unconfined dire ...
On the Intrinsic Population of the Lowest Triplet State of Thymine
... the seam of CIs becomes accessible, the sectors of the potential energy hypersurfaces for effective ISC are more extensive. Large efforts have been devoted in previous years to the determination of CIs for IC processes in singlet states.17 The purpose of this Letter is to analyze, on theoretical gro ...
... the seam of CIs becomes accessible, the sectors of the potential energy hypersurfaces for effective ISC are more extensive. Large efforts have been devoted in previous years to the determination of CIs for IC processes in singlet states.17 The purpose of this Letter is to analyze, on theoretical gro ...
Computational Study Of Molecular Hydrogen In Zeolite Na
... We simulate H2 adsorbed within zeolite Na-A. We use a block Lanczos procedure to generate the first several 共9兲 rotational eigenstates of the molecule, which is modeled as a rigid, quantum rotor with an anisotropic polarizability and quadrupole moment. The rotor interacts with Na cations and O anion ...
... We simulate H2 adsorbed within zeolite Na-A. We use a block Lanczos procedure to generate the first several 共9兲 rotational eigenstates of the molecule, which is modeled as a rigid, quantum rotor with an anisotropic polarizability and quadrupole moment. The rotor interacts with Na cations and O anion ...
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.