39 research outputs found
ab initio frame transformation calculations of direct and indirect dissociative recombination rates of HeH+ + e-
The HeH cation undergoes dissociative recombination with a free electron
to produce neutral He and H fragments. We present calculations using ab initio
quantum defects and Fano's rovibrational frame transformation technique, along
with the methodology of PRL 89, 263003 (2002), to obtain the recombination rate
both in the low-energy (1-300 meV) and high-energy (ca. 0.6 hartree) regions.
We obtain very good agreement with experimental results, demonstrating that
this relatively simple method is able to reproduce observed rates for both
indirect dissociative recombination, driven by rovibrationally autoionizing
states in the low-energy region, and direct dissociative recombination, driven
by electronically autoionizing Rydberg states attached to higher-energy excited
cation channels.Comment: Submitted to Phys Rev
Estimates of rates for dissociative recombination of NO + e via various mechanisms
We estimate rates for the dissociative recombination (DR) of NO +
e. Although accurate excited state potential energy curves for the excited
states of the neutral are not available, we estimate that the 1 {\Phi}
and the 1 {\Pi} states of the neutral may intersect the ground state
cation potential energy surface near its equilibrium geometry. Using fixed
nuclei scattering calculations we estimate the rate for direct DR via these
states and find it to be significant. We also perform approximate calculations
of DR triggered by the indirect mechanism, which suggest that the indirect DR
rate for NO is insignificant compared to the direct rate.Comment: Submitted to Phys Rev
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
Dissociative electron attachment to the H2O molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model
We report the results of a first-principles study of dissociative electron
attachment to H2O. The cross sections are obtained from nuclear dynamics
calculations carried out in full dimensionality within the local complex
potential model by using the multi-configuration time-dependent Hartree method.
The calculations employ our previously obtained global, complex-valued,
potential-energy surfaces for the three (doublet B1, doublet A1, and doublet
B2) electronic Feshbach resonances involved in this process. These three
metastable states of H2O- undergo several degeneracies, and we incorporate both
the Renner-Teller coupling between the B1 and A1 states as well as the conical
intersection between the A1 and B2 states into our treatment. The nuclear
dynamics are inherently multidimensional and involve branching between
different final product arrangements as well as extensive excitation of the
diatomic fragment. Our results successfully mirror the qualitative features of
the major fragment channels observed, but are less successful in reproducing
the available results for some of the minor channels. We comment on the
applicability of the local complex potential model to such a complicated
resonant system.Comment: Corrected version of Phys Rev A 75, 012711 (2007
From Hadrons to Nuclei: Crossing the Border
The study of nuclei predates by many years the theory of quantum
chromodynamics. More recently, effective field theories have been used in
nuclear physics to ``cross the border'' from QCD to a nuclear theory. We are
now entering the second decade of efforts to develop a perturbative theory of
nuclear interactions using effective field theory. This work describes the
current status of these efforts.Comment: 141 pages, 58 figs, latex. To appear in the Boris Ioffe Festschrift,
ed. by M. Shifman, World Scientifi
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