Articles you may be interested inThe ultraviolet spectrum of OCS from first principles: Electronic transitions, vibrational structure and temperature dependence J. Chem. Phys. 137, 054313 (2012); 10.1063/1.4739756An ab initio potential energy surface and vibrational states of MgH 2 (1 1 A ′ )Highly excited vibrational states of HCP and their analysis in terms of periodic orbits: The genesis of saddle-node states and their spectroscopic signature A detailed analysis of the bound-state spectrum of HOCl ͑hypoclorous acid͒ in the ground electronic state is presented. Exact quantum mechanical calculations ͑filter diagonalization͒ are performed employing an ab initio potential energy surface, which has been constructed using the multireference configuration-interaction method and a quintuple-zeta one-particle basis set. The wave functions of all bound states up to the HOϩCl dissociation threshold are visually inspected in order to assign the spectrum in a rigorous way and to elucidate how the spectrum develops with energy. The dominant features are ͑1͒ a 2:1 anharmonic resonance between the bending mode and the OCl stretching mode, which is gradually tuned in as the energy increases, and ͑2͒ a saddle-node bifurcation, i.e., the sudden birth of a new family of states. The bifurcation is further investigated in terms of the structure of the classical phase space ͑periodic orbits, continuation/bifurcation diagram͒. It is also discussed how the spectrum of bound states persists into the continuum and how the various types of quantum mechanical continuum wave functions affect the state-specific dissociation rates.

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The nonlinear stability of the trivial solution to the Maxwell-Born-Infeld system J. Math. Phys. 53, 083703 (2012) ECE-imaging of the H-mode pedestal (invited) Rev. Sci. Instrum. 83, 10E329 (2012) The Hamilton-Pontryagin principle and multi-Dirac structures for classical field theories J. Math. Phys. 53, 072903 (2012) Operator extensions theory model for electromagnetic field-electron interactionThe possilibity of constructing an action-at-a-distance form of linear confinement is demonstrated. Using the Fokker-Wheeler-Feynman action principle, known from classical action-at-a-distance electrodynamics, with an action containing the relativistically invariant twoparticle Heaviside step function, equations of motion and appropriate potentials exhibiting the linearity of their behavior are derived. The plausibility of the generators of motion describing dynamics with the linear potentials is verified on the simple circular-orbit model of a twocomponent system, and the expected energy spectrum in terms of semiclassical quantization is obtained.

Renner-Teller induced predissociation of HNO (Ã 1 A ″ ): Rotational-state dependent linewidths of quasibound statesAb initio study of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including the X2A′−Ã2A ″ Renner-Teller couplingWe present new calculations on the Renner-Teller induced decay of the vibrational states of HCO(Ã 2 AЉ) using accurate ab initio potential energy surfaces. The dynamics calculations are performed by employing filter diagonalization and an absorbing optical potential in the exit channel. The objective of this investigation is twofold: the completion of earlier time-dependent wave packet calculations by determining resonance widths for all vibrational states for projection quantum number Kϭ1-up to 2.75 eV above the HϩCO(r e ) dissociation threshold-and the determination of the widths for the long-lived Kϭ0 states. In the latter case, a clear-cut J 2 (Jϩ1) 2 dependence, where J is the total angular momentum, is observed indicating that the rate determining step is K-resonance interaction between Kϭ0 and 2 states. The experimentally observed J-independent contribution ͑0.22-0.5 cm Ϫ1 ͒, which dominates the linewidth for small values of J, is not accounted for by our calculations. Arguments are put forward, that it is caused by spin-orbit interaction, which is not included in our treatment.