Search results for "Quantum"
showing 10 items of 9714 documents
Vibrational analysis of the electronic spectrum of ethylene based onab initio SCF-CI calculations
1972
Ab initio calculations for CH2 twisting and CC stretching vibrational wavefunctions and energy levels are reported for various electronic states of ethylene C2H4. Electronic transition moments between these states are also obtained to allow a calculation of the oscillator strengths for vibrational transitions involved in various electronic band systems; from this study it is concluded that thevertical electronic energy differenceΔE e may differ significantly from the energy of the absorption maximumΔE max with which it is often equated. In particular it is found in the case of theπ→π * singlet-singlet excitation of ethylene that theΔE e value overestimates the most probable vibrational tran…
Extension of Walsh's rules to more general systems
1972
It is demonstrated that location of hydrogen atoms within bonding distance of a simple triatomic molecule can alter the order of energy levels relative to that of the parent system without significantly changing the behavior of the orbital energies under geometrical variation. As a result the ground state electronic configurations of H n AB2 systems often differ from those of triatomics with the same number of electrons and this fact is shown to be directly responsible for the existence of such distinctive geometrical structures as those possessed by cyclopropane, cyclopropyl and allyl cations and cyclopropene. Thus the familiar prescription of Walsh's rules which states that isoelectronic …
General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes
1982
Except for a few cases, the lowest closed shell SCF solutions for the twisted geometries of polyenes involves delocalized nonpolarized MO’s, and represents a meaningless mixture of radicalar gound state and ionic excited states. Higher (quasi) solutions allow a realistic approach of the polarized ionic states. Orthogonality to the radicalar ground state may be imposed without important loss of energy. Further extensive CI does not modify significantly the situation. These statements are illustrated through ab initio calculations of butadiene and hexatriene. This approach allows us to show that slight distortions stablize polar minima even in ’’homosymmetric’’ molecules such as all‐trans hex…
Semiconducting Clathrates Meet Gas Hydrates: Xe24[Sn136]
2014
Semiconducting Group 14 clathrates are inorganic host–guest materials with a close structural relationship to gas hydrates. Here we utilize this inherent structural relationship to derive a new class of porous semiconductor materials: noble gas filled Group 14 clathrates (Ngx[M136], Ng=Ar, Kr, Xe and M=Si, Ge, Sn). We have carried out high-level quantum chemical studies using periodic Local-MP2 (LMP2) and dispersion-corrected density functional methods (DFT-B3LYP-D3) to properly describe the dispersive host–guest interactions. The adsorption of noble gas atoms within clathrate-II framework turned out to be energetically clearly favorable for several host–guest systems. For the energetically…
Classical and quantum aspects of electric-magnetic duality rotations in curved spacetimes
2018
It is well known that the source-free Maxwell equations are invariant under electric-magnetic duality rotations, $\mathrm{F}\ensuremath{\rightarrow}\mathrm{F}\mathrm{cos}\ensuremath{\theta}+^{\ensuremath{\star}}\mathrm{F}\mathrm{sin}\ensuremath{\theta}$. These transformations are indeed a symmetry of the theory in the Noether sense. The associated constant of motion is the difference in the intensity between self-dual and anti-self-dual components of the electromagnetic field or, equivalently, the difference between the right and left circularly polarized components. This conservation law holds even if the electromagnetic field interacts with an arbitrary classical gravitational background.…
Nonlinear chiral transport in Dirac semimetals
2018
We study the current of chiral charge density in a Dirac semimetal with two Dirac points in momentum space, subjected to an externally applied time dependent electric field and in the presence of a magnetic field. Based on the kinetic equation approach, we find contributions to the chiral charge current, that are proportional to the second power of the electric field and to the first and second powers of the magnetic field, describing the interplay of the chiral anomaly and the drift motion of electrons moving under the action of electric and magnetic fields.
CHIRAL ANOMALY IN ASHTEKAR'S APPROACH TO CANONICAL GRAVITY
1998
The Dirac equation in Riemann–Cartan spacetimes with torsion is reconsidered. As is well-known, only the axial covector torsion A, a one-form, couples to massive Dirac fields. Using diagrammatic techniques, we show that besides the familiar Riemannian term only the Pontrjagin type four-form dA ∧ dA does arise additionally in the chiral anomaly, but not the Nieh–Yan term d* A, as has been claimed recently. Implications for cosmic strings in Einstein–Cartan theory as well as for Ashtekar's canonical approach to quantum gravity are discussed.
Chiral expansion of the nucleon mass to order q^6
2006
We present the results of a complete two-loop calculation at order q^6 of the nucleon mass in manifestly Lorentz-invariant chiral perturbation theory. The renormalization is performed using the reformulated infrared renormalization, which allows for the treatment of two-loop integrals while preserving all relevant symmetries, in particular chiral symmetry.
The role of resonances in chiral perturbation theory
1989
32 páginas, 2 figuras, 5 tablas.-- BUTP-88-18 ; CERN-TH-5185-88 ; CPT-2158 ; UWTHPH-1988-29.
In-medium pi-pi Correlation Induced by Partial Restoration of Chiral Symmetry
2000
We show that both the linear and the non-linear chiral models give an enhancement of the pi-pi cross section near the 2pi threshold in the scalar-iso-scalar (I=J=0) channel in nuclear matter. The reduction of the chiral condensate, i.e., the partial chiral restoration in nuclear matter, is responsible for the enhancement in both cases. We extract an effective 4pi-nucleon vertex which is responsible for the enhancement but has not been considered in the non-liear models for in-medium pi-pi interaction. Relation of this vertex and a next-to-leading order terms in the heavy-baryon chiral lagrangian, L_piN^(2), is also discussed.