1,683 research outputs found
Electron-impact rotational excitation of symetric-top molecular ions
We present electron-impact rotational excitation calculations for polyatomic molecular ions. The theory developed in this paper is an extension of the work of RabadĂĄn et al (RabadĂĄn I, Sarpal B K and Tennyson J 1998 J. Phys. B: At. Mol. Opt. Phys. 31 2077) on linear molecular ions to the case of symmetric-top species. The H3+ and H3O+ ions, as well as their deuterated forms D3+ and D3O+, are used as test cases and cross sections are obtained at various levels of approximation for impact energies up to 5 eV. As in the linear case, the widely used CoulombâBorn (CB) approximation is found to be unreliable in two major aspects: transitions with ÎJ > 1 are entirely dominated by short-range interactions and threshold effects are important at very low energies. Electron collisional selection rules are found to be consistent with the CB theory. In particular, dominant transitions are those for which ÎJ ⤠2 and ÎK = 0
Low-energy electron collisions with water: elastic and rotationally inelastic scattering
Differential, integral and momentum transfer cross sections for the vibrationally elastic and rotationally inelastic scattering of electrons from water at low collision energies (E < 7 eV) are reported. The R-matrix method is used to compute the body-fixed T-matrices while the scattering calculations are performed within the fixed-nuclei approximation corrected with the standard Born-closure formula. Our calculations are compared with the very recent experimental results of Cho et al (2003 Radiat. Phys. Chem. 68 115). The differential and momentum transfer cross sections are in good agreement with the experimental results. The relative contribution of the rotationally inelastic processes is investigated in some detail. In particular, the importance of the pure elastic process at very low energy is emphasized
Hybrid variation-perturbation method for calculating rovibrational energy levels of polyatomic molecules
A procedure for calculation of rotation-vibration states of medium sized
molecules is presented. It combines the advantages of variational calculations
and perturbation theory. The vibrational problem is solved by diagonalizing a
Hamiltonian matrix, which is partitioned into two sub-blocks. The first,
smaller sub-block includes matrix elements with the largest contribution to the
energy levels targeted in the calculations. The second, larger sub-block
comprises those basis states which have little effect on these energy levels.
Numerical perturbation theory, implemented as a Jacobi rotation, is used to
compute the contributions from the matrix elements of the second sub-block.
Only the first sub-block needs to be stored in memory and diagonalized.
Calculations of the vibrational-rotational energy levels also employ a
partitioning of the Hamiltonian matrix into sub-blocks, each of which
corresponds either to a single vibrational state or a set of resonating
vibrational states, with all associated rotational levels. Physically, this
partitioning is efficient when the Coriolis coupling between different
vibrational states is small. Numerical perturbation theory is used to include
the cross-contributions from different vibrational states. Separate individual
sub-blocks are then diagonalized, replacing the diagonalization of a large
Hamiltonian matrix with a number of small matrix diagonalizations. Numerical
examples show that the proposed hybrid variational-perturbation method greatly
speeds up the variational procedure without significant loss of precision for
both vibrational-rotational energy levels and transition intensities. The
hybrid scheme can be used for accurate nuclear motion calculations on molecules
with up to 15 atoms on currently available computers.Comment: Molecular Physics (Handy Special Issue), in pres
MARVEL analysis of the measured high-resolution rovibronic spectra of the calcium monohydroxide radical (CaOH)
The calcium monohydroxide radical (CaOH) is an important astrophysical
molecule relevant to cool stars and rocky exoplanets, amongst other
astronomical environments. Here, we present a consistent set of highly accurate
rovibronic (rotation-vibration-electronic) energy levels for the five lowest
electronic states (\tilde{X}\,^2\Sigma^+, \tilde{A}\,^2\Pi,
\tilde{B}\,^2\Sigma^+, \tilde{C}\,^2\Delta, \tilde{D}\,^2\Sigma^+) of
CaOH. A comprehensive analysis of the published spectroscopic literature on
this system has allowed 1955 energy levels to be determined from 3204
rovibronic experimental transitions, all with unique quantum number labelling
and measurement uncertainties. The dataset covers rotational excitation up to
for molecular states below 29\,000~cm. The analysis was
performed using the MARVEL algorithm, which is a robust procedure based on the
theory of spectroscopic networks. The dataset provided will significantly aid
future interstellar, circumstellar and atmospheric detections of CaOH, as well
as assisting in the design of efficient laser cooling schemes in ultracold
molecule research and precision tests of fundamental physics
Interaction of molecular nitrogen with Free-Electron-Laser radiation
We compute molecular continuum orbitals in the single center expansion
scheme. We then employ these orbitals to obtain molecular Auger rates and
single-photon ionization cross sections to study the interaction of N2 with
Free-Electron-Laser (FEL) pulses. The nuclei are kept fixed. We formulate rate
equations for the energetically allowed molecular and atomic transitions and we
account for dissociation through additional terms in the rate equations.
Solving these equations for different parameters of the FEL pulse, allows us to
identify the most efficient parameters of the FEL pulse for obtaining the
highest contribution of double core hole states (DCH) in the final atomic ion
fragments. Finally we identify the contribution of DCH states in the electron
spectra and show that the DCH state contribution is more easily identified in
the photo-ionization rather than the Auger transitions
ExoMol molecular line lists - XVI: The rotation-vibration spectrum of hot HS
This work presents the AYT2 line list: a comprehensive list of 114 million
HS vibration-rotation transitions computed using an
empirically-adjusted potential energy surface and an {\it ab initio} dipole
moment surface. The line list gives complete coverage up to 11000 \cm\
(wavelengths longer than 0.91 m) for temperatures up to 2000 K. Room
temperature spectra can be simulated up to 20000 \cm\ (0.5 m) but the
predictions at visible wavelengths are less reliable. AYT2 is made available in
electronic form as supplementary data to this article and at
\url{www.exomol.com}.Comment: 12 pages, 10 figures, 10 table
Consolidation and Efficiency in the U.S. Life Insurance Industry
This paper examines the relationship between mergers and acquisitions, efficiency, and scale economies in the US life insurance industry. We estimate cost and revenue efficiency over the period 1988-1995 using data envelopment analysis (DEA). The Malmquist methodology is used to measure changes in efficiency over time. We find that acquired firms achieve greater efficiency gains than firms that have not been involved in mergers or acquisitions. Firms operating with non-decreasing returns to scale and financially vulnerable firms are more likely to be acquisition targets. Overall, mergers and acquisitions in the life insurance industry have had a beneficial effect on efficiency. Journal of Economic Literature classification codes: G2, G22, G34. L11. Key Words: Efficiency, life insurance, mergers and acquisitions, scale economies, data envelopment analysis.
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