4,600 research outputs found
Dissociative electron attachment to the H2O molecule. I. Complex-valued potential-energy surfaces for the 2B1, 2A1, and 2B2 metastable states of the water anion
We present the results of calculations defining global, three-dimensional
representations of the complex-valued potential-energy surfaces of the doublet
B1, doublet A1, and doublet B2 metastable states of the water anion that
underlie the physical process of dissociative electron attachment to water. The
real part of the resonance energies is obtained from configuration-interaction
calculations performed in a restricted Hilbert space, while the imaginary part
of the energies (the widths) is derived from complex Kohn scattering
calculations. A diabatization is performed on the 2A1 and 2B2 surfaces, due to
the presence of a conical intersection between them. We discuss the
implications that the shapes of the constructed potential-energy surfaces will
have upon the nuclear dynamics of dissociative electron attachment to H2O.
This work originally appeared as Phys Rev A 75, 012710 (2007). Typesetting
errors in the published version have been corrected here.Comment: Corrected version of PRA 75, 012710 (2007
Representation of a complex Green function on a real basis: I. General Theory
When the Hamiltonian of a system is represented by a finite matrix,
constructed from a discrete basis, the matrix representation of the resolvent
covers only one branch. We show how all branches can be specified by the phase
of a complex unit of time. This permits the Hamiltonian matrix to be
constructed on a real basis; the only duty of the basis is to span the
dynamical region of space, without regard for the particular asymptotic
boundary conditions that pertain to the problem of interest.Comment: about 40 pages with 5 eps-figure
Probing autoionizing states of molecular oxygen with XUV transient absorption: Electronic symmetry dependent lineshapes and laser induced modification
The dynamics of autoionizing Rydberg states of oxygen are studied using
attosecond transient absorption technique, where extreme ultraviolet (XUV)
initiates molecular polarization and near infrared (NIR) pulse perturbs its
evolution. Transient absorption spectra show positive optical density (OD)
change in the case of and autoionizing states of oxygen
and negative OD change for states. Multiconfiguration
time-dependent Hartree-Fock (MCTDHF) calculation are used to simulate the
transient absorption spectra and their results agree with experimental
observations. The time evolution of superexcited states is probed in
electronically and vibrationally resolved fashion and we observe the dependence
of decay lifetimes on effective quantum number of the Rydberg series. We model
the effect of near-infrared (NIR) perturbation on molecular polarization and
find that the laser induced phase shift model agrees with the experimental and
MCTDHF results, while the laser induced attenuation model does not. We relate
the electron state symmetry dependent sign of the OD change to the Fano
parameters of the static absorption lineshapes.Comment: 15 pages, 8 figure
Theoretical studies of photoexcitation and ionization in H_2O
Theoretical studies are reported of the complete dipole excitation and ionization spectrum in H_2O employing FranckâCondon and staticâexchange approximations. Large Cartesian Gaussian basis sets are used to represent the required discrete and continuum electronic eigenfunctions at the groundâstate equilibrium geometry, and previously devised momentâtheory techniques are employed in constructing the continuum oscillatorâstrength densities from the calculated spectra. Detailed comparisons are made of the calculated excitation and ionization profiles with recent experimental photoabsorption studies and corresponding spectral assignments, electron impactâexcitation cross sections, and dipole (e,â2e)/(e,âe+ion) and synchrotronâradiation studies of partialâchannel photoionization cross sections. The various calculated excitation series in the outerâvalence (1b(^â1)_1, 3a(^â1)_1, 1b(^â1)_2) region are found to include contributions from valenceâlike 2b_2â(Ï*) and 4a_1(Îł*) virtual orbitals, as well as appropriate nsa_1, npa_1, nda_1, npb_1, npb_2, ndb_1, ndb_2, and nda_2 Rydberg states. Transition energies and intensities in the âŒ7 to 19 eV interval obtained from the present studies are seen to be in excellent agreement with the measured photoabsorption cross section, and to provide a basis for detailed spectral assignments. The calculated (1b(^â1)_1)X(^â2)B_1, (3a_1(^â1))^2A_1, and (1b_2(^â1))(^2)B_2 partialâchannel cross sections are found to be largely atomicâlike and dominated by 2pâkd components, although the 2b_2(Ï*) orbital gives rise to resonanceâlike contributions just above threshold in the 3a_1âkb_2 and 1b_2âkb_2 channels. It is suggested that the latter transition couples with the underlying 1b_1âkb_1 channel, accounting for a prominent feature in the recent highâresolution synchrotronâradiation measurements. When this feature is taken into account, the calculations of the three outerâvalence channels are in excellent accord with recent synchrotronâradiation and dipole (e,â2e) photoionization crossâsectional measurements. The calculated innerâvalence (2a_1(^â1)) cross section is also in excellent agreement with corresponding measured values, although proper account must be taken of the appropriate finalâstate configurationâmixing effects that give rise to a modest failure of the Koopmans approximation, and to the observed broad PES band, in this case. Finally, the origins of the various spectral features present in the measured 1a_1 oxygen Kâedge electron energyâloss profile in H_2O are seen to be clarified fully by the present calculations
Performance of the reconstruction algorithms of the FIRST experiment pixel sensors vertex detector
Hadrontherapy treatments use charged particles (e.g. protons and carbon ions) to treat tumors. During a therapeutic treatment with carbon ions, the beam undergoes nuclear fragmentation processes giving rise to significant yields of secondary charged particles. An accurate prediction of these production rates is necessary to estimate precisely the dose deposited into the tumours and the surrounding healthy tissues. Nowadays, a limited set of double differential carbon fragmentation cross-section is available. Experimental data are necessary to benchmark Monte Carlo simulations for their use in hadrontherapy. The purpose of the FIRST experiment is to study nuclear fragmentation processes of ions with kinetic energy in the range from 100 to 1000 MeV/u. Tracks are reconstructed using information from a pixel silicon detector based on the CMOS technology. The performances achieved using this device for hadrontherapy purpose are discussed. For each reconstruction step (clustering, tracking and vertexing), different methods are implemented. The algorithm performances and the accuracy on reconstructed observables are evaluated on the basis of simulated and experimental data
An efficient basis set representation for calculating electrons in molecules
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004)
is generalized to obtain a straightforward, surprisingly accurate, and scalable
numerical representation for calculating the electronic wave functions of
molecules. It uses a basis set of product sinc functions arrayed on a Cartesian
grid, and yields 1 kcal/mol precision for valence transition energies with a
grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are
replaced with matrix elements obtained from the kinetic energy operator. A
resolution-of-the-identity approximation renders the primitive one- and
two-electron matrix elements diagonal; in other words, the Coulomb operator is
local with respect to the grid indices. The calculation of contracted
two-electron matrix elements among orbitals requires only O(N log(N))
multiplication operations, not O(N^4), where N is the number of basis
functions; N = n^3 on cubic grids. The representation not only is numerically
expedient, but also produces energies and properties superior to those
calculated variationally. Absolute energies, absorption cross sections,
transition energies, and ionization potentials are reported for one- (He^+,
H_2^+ ), two- (H_2, He), ten- (CH_4) and 56-electron (C_8H_8) systems.Comment: Submitted to JC
Zero degree measurements of 12C fragmentation at 95 MeV/nucleon on thin targets
During therapeutic treatments using ions such as carbon, nuclear interactions
between the incident ions and nuclei present in organic tissues may occur,
leading to the attenuation of the incident beam intensity and to the production
of secondary light charged particles. As the biological dose deposited in the
tumor and the surrounding healthy tissues depends on the beam composition, an
accurate knowledge of the fragmentation processes is thus essential. In
particular, the nuclear interaction models have to be validated using
experimental double differential cross sections which are still very scarce. An
experiment was realized in 2011 at GANIL to obtain these cross sections for a
95 MeV/nucleon carbon beam on different thin targets for angles raging from 4
to 43{\deg} . In order to complete these data, a new experiment was performed
on September 2013 at GANIL to measure the fragmentation cross section at zero
degree for a 95 MeV/nucleon carbon beam on thin targets. In this work, the
experimental setup will be described, the analysis method detailed and the
results presented
Resonance structure in the Li^- photodetachment cross section
We report on the first observation of resonance structure in the total cross
section for the photodetachment of Li^-. The structure arises from the
autodetaching decay of doubly excited ^1P states of Li^- that are bound with
respect to the 3p state of the Li atom. Calculations have been performed for
both Li^- and H^- to assist in the identification of these resonances. The
lowest lying resonance is a symmetrically excited intrashell resonance. Higher
lying asymmetrically excited intershell states are observed which converge on
the Li(3p) limit.Comment: 4 pages, 2 figure, 19 references, RevTeX, figures in ep
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