The triplet channel in the photodissociation of ozone in the Hartley band: classical trajectory surface hopping analysis

The triplet channel in the photodissociation of ozone in the Hartley band, O3 + hv-->O(3P) + O2(3sigma), is investigated by means of a classical trajectory surface hopping method using ab initio diabatic potential energy surfaces for the B and the R states. Because of the strong recoil in the R state along the breaking O-O bond, O2(3sigma) is produced with a high rotational energy. The nonadiabatic transition probability depends markedly on the coordinate along the crossing seam. As a consequence a unique correlation is found between the internuclear geometry at the crossing and the final vibrational state of O2(3sigma). The calculated distribution of the translational energy is in good accord with the measured distribution.     

Methods for studying the asymptotic properties of systems with two linear delays

We study methods for the instability analysis of neutral-type systems with two delays linearly depending on the argument. In the case of instability of the neutral part of a system with constant coefficients, we suggest a stabilization algorithm. In addition, by using the Laplace transform, we obtain sufficient conditions for the instability of the solution of a given system.     

Effect of unstable MHD modes on the confinement of a stellarator plasma

The results of an experimental study of the influence of unstable MHD modes on plasma confinement in an L-2M stellarator are presented. The spectral and statistical characteristics of turbulent plasma simultaneously at both the edge and center of the plasma are investigated. It is shown that at constant power of electron-cyclotron heating of the plasma the energy content of the plasma depends strongly on the strength of the externally applied vertical magnetic field used to adjust the position of the plasma column. Appreciable degradation of plasma confinement is observed for values of the vertical field such that ideal MHD modes become unstable in the greater part of the plasma column. This in turn is due to the formation of a magnetic configuration with a magnetic “hump.” At the same time, in the edge plasma the instability of resistive-balloon modes grows, and turbulent particle transport increases. Pis’ma Zh. éksp. Teor. Fiz. 69, No. 6, 407–412 (25 March 1999)     

Energies and spatial features for the rotationless bound states of 4He3+(2Sigmag+): a cationic core from helium cluster ionization

Ab initio quantum calculations have been carried out on the helium ionic trimer. The potential energy surface is accurately fitted, especially in the vicinity of the three equivalent minima. The spectrum of bound states for the zero angular momentum is computed and analyzed in detail. Energies and wave functions reveal several interesting features related to the fact that He3+ represents one of the few homonuclear ionic trimers that are linear in their ground vibrational state. At low energies, the triply degenerate eigenfunctions are localized at the potential minimum. With growing excitation energy, however, the wave functions exhibit stronger spatial delocalization.     

Absorption spectrum and assignment of the Chappuis band of ozone

New global diabatic potential energy surfaces of the electronic states 1B1 and 1A2 of ozone and the non-adiabatic coupling surface between them are constructed from electronic structure calculations. These surfaces are used to study the visible photodissociation in the Chappuis band by means of quantum mechanical calculations. The calculated absorption spectrum and its absolute intensity are in good agreement with the experimental results. A vibrational assignment of the diffuse structures in the Chappuis band system is proposed on the basis of the nodal structures of the underlying resonance states.     

Communication: multistate quantum dynamics of photodissociation of carbon dioxide between 120 nm and 160 nm

UV absorption cross section of CO(2) is studied using high level ab initio quantum chemistry for electrons and iterative quantum dynamics for nuclear motion on interacting global full dimensional potential energy surfaces. Six electronic states-1, 2, 3(1)A(') and 1, 2, 3(1)A(")-are considered. At linearity, they correspond to the ground electronic state X?(1)Σ(g) (+) and the optically forbidden but vibronically allowed valence states 1(1)Δ(u), 1(1)Σ(u) (-), and 1(1)Π(g). In the Franck-Condon region, these states interact via Renner-Teller and conical intersections and are simultaneously involved in an intricate network of non-adiabatic couplings. The absorption spectrum, calculated for many rotational states, reproduces the distinct two-band shape of the experimental spectrum measured at 190 K and the characteristic patterns of the diffuse structures in each band. Quantum dynamics unravel the relative importance of different vibronic mechanisms, while metastable resonance states, underlying the diffuse structures, provide dynamically based vibronic assignments of individual lines.     

Estimation of the Dynamics of the Drift of Spectral Lines and Computer Correction of the Scan of a Mass Spectrum

This article describes the technique used to estimate the temporal positions of spectral lines of a quadrupole mass spectrometer and to automatically determine mass numbers without resorting to reference substances, as well as the algorithms of digital registration of mass spectra and the technical means of an experimental automated system based on a serial MX-7304A mass spectrometer and a personal computer. The results of experimental investigations of the dynamics of the drift of peaks and the results of tests of the technique under real conditions are given. The error in determining the atomic mass unit (u) by the technique developed was not higher than 0.01%.