Separation of vibrational-electronic Hamiltonian in crude representation

A separation of the vibrational-electronic Hamiltonian in crude representation is presented. The separation is done in the following way: first we quantize only the electronic states on the unperturbed Hamiltonian level, then using the perturbation theory, we treat the terms where we have electronic operators to obtain new harmonic potential energy. Then we quantize a-posteriori the nuclear motion and as a result the only perturbation term is due to anharmonicity.     

Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms

The efficiency of the MB-RSPT in the calculations of the correlation contributions to the interaction energies was investigated, using He₂ as a model Van der Waals system. The attention has been focused on the convergency of the perturbation expansion in the calculations of the interaction energy and on the analysis of the fourth-order terms of MB-RSPT. The rôle of the renormalization term in the correct long-range behaviour of the interaction potential has been emphasized.     

Hall magnetic shocks in plasma current layers

We present new analytical and numerical results of the dynamics of reversed field current layers in the Hall limit (i.e., characteristic length scales smaller than the ion inertial length). A rapid, localized thinning of the current layer leads to the generation of a nonlinear, shocklike structure that propagates in the B x inverted Delta(n) direction. This magnetic structure is self-supportive and can lead to a nonlocal thinning of the current layer and the release of magnetic energy.     

Hall magnetic reconnection rate

Two-dimensional Hall magnetohydrodynamic simulations are used to determine the magnetic reconnection rate in the Hall limit. The simulations are run until a steady state is achieved for four initial current sheet thicknesses: L=1,5,10, and 20c/omega(pi), where c/omega(pi) is the ion inertial length. It is found that the asymptotic (i.e., time independent) state of the system is nearly independent of the initial current sheet width. Specifically, the Hall reconnection rate is weakly dependent on the initial current layer width and is partial differential Phi/ partial differential t less, similar 0.1V(A0)B0, where Phi the reconnected flux, and V(A0) and B0 are the Alfvén velocity and magnetic field strength in the upstream region. Moreover, this rate appears to be independent of the scale length on which the electron "frozen-in" condition is broken (as long as it is 相似文献   

Theoretical study of the helio hydrogen cyanide dication HeCNH2+

The structure and stability of the helio hydrogen cyanide molecular ion, HeCNH²⁺, is investigated by standard quantum chemical methods. Single reference calculations are carried out using second-order perturbation theory (MP2), the coupled cluster expansion in the CCSD approximation, and the hybrid approach using a perturbative estimate of the triple excitation energy component designated CCSD(T). Multireference calculations using a complete active space (CASSCF) and a second-order perturbation theory estimate of correlation effects (CASPT2) are reported.     

Operator algebras and a theorem of Dieudonne

LetA be aC*-algebra with second dualA″. Let (φ _n)(n=1,...) be a sequence in the dual ofA such that limφ _n(a) exists for eacha εA. In general, this does not imply that limφ _n(x) exists for eachx εA″. But if limφ _n(p) exists whenever p is the range projection of a positive self-adjoint element of the unit ball ofA, then it is shown that limφ _n(x) does exist for eachx inA″. This is a non-commutative generalisation of a celebrated theorem of Dieudonné. A new proof of Dieudonné’s theorem, for positive measures, is given here. The proof of the main result makes use of Dieudonné’s original theorem.