183 research outputs found
Extension of the HF program to partially filled f-subshells
A new version of a Hartree-Fock program is presented that includes extensions
for partially filled f-subshells. The program allows the calculation of term
dependent Hartree-Fock orbitals and energies in LS coupling for configurations
with no more than two open subshells, including f-subshells
Isotope shift in the Sulfur electron affinity: observation and theory
The electron affinities eA(S) are measured for the two isotopes 32S and 34S
(16752.9753(41) and 16752.9776(85) cm-1, respectively). The isotope shift in
the electron affinity is found to be positive, eA(34S)-eA(32S) = +0.0023(70)
cm-1, but the uncertainty allows for the possibility that it may be either
"normal" (eA(34S) > eA(32S)) or "anomalous" (eA(34S) < eA(32S)). The isotope
shift is estimated theoretically using elaborate correlation models, monitoring
the electron affinity and the mass polarization term expectation value. The
theoretical analysis predicts a very large specific mass shift that
counterbalances the normal mass shift and produces an anomalous isotope shift,
eA(34S)-eA(32S) = - 0.0053(24) cm-1. The observed and theoretical residual
isotope shifts agree with each other within the estimated uncertainties.Comment: 15 pages, 4 figure
A comparative laboratory trial evaluating the immediate efficacy of fluralaner, afoxolaner, sarolaner and imidacloprid + permethrin against adult Rhipicephalus sanguineus (sensu lato) ticks attached to dogs
Variational methods are used for targeting specific correlation effects by tailoring the
configuration space. Independent sets of correlation orbitals, embedded in partitioned correlation
functions (PCFs), are produced from multiconfiguration Hartree-Fock (MCHF) and DiracHartree-Fock (MCDHF) calculations. These non-orthogonal functions span configuration state
function (CSF) spaces that are coupled to each other by solving the associated generalized
eigenvalue problem. The Hamiltonian and overlap matrix elements are evaluated using the
biorthonormal orbital transformations and efficient counter-transformations of the configuration
interaction eigenvectors [1]. This method was successfully applied for describing the total
energy of the ground state of beryllium [2]. Using this approach, we demonstrated the fast
energy convergence in comparison with the conventional SD-MCHF method optimizing a single
set of orthonormal one-electron orbitals for the complete configuration space.
In the present work, we investigate the Partitioned Correlation Function Interaction (PCFI)
approach for the two lowest states of neutral lithium, i.e. 1s
2
2s
2
S and 1s
2
2p
2
P
o
. For both states,
we evaluate the total energy, as well as the expectation values of the specific mass shift operator,
the hyperfine structure parameters and the transition probabilities using different models for
tailoring the configuration space. We quantify the “constraint effect” due to the use of fixed PCF
eigenvector compositions and illustrate the possibility of a progressive deconstraint, up to the
non-orthogonal configuration interaction limit case. The PCFI estimation of the position of the
quartet system relative to the ground state of B I will also be presented.
The PCFI method leads to an impressive improvement in the convergence pattern of all the
spectroscopic properties. As such, Li I, Be I and B I constitute perfect benchmarks for the PCFI
method. For larger systems, it becomes hopeless to saturate a single common set of orthonormal
orbitals and the PCFI method is a promising approach for getting high quality correlated wave
functions. The present study constitutes a major step in the current developments of both atsp2K
and grasp2K packages that adopt the biorthonormal treatment for estimating energies, isotope
shifts, hyperfine structures and transition probabilities
Spin-other-orbit operator in the tensorial form of second quantization
The tensorial form of the spin-other-orbit interaction operator in the
formalism of second quantization is presented. Such an expression is needed to
calculate both diagonal and off-diagonal matrix elements according to an
approach, based on a combination of second quantization in the coupled
tensorial form, angular momentum theory in three spaces (orbital, spin and
quasispin), and a generalized graphical technique. One of the basic features of
this approach is the use of tables of standard quantities, without which the
process of obtaining matrix elements of spin-other-orbit interaction operator
between any electron configurations is much more complicated. Some special
cases are shown for which the tensorial structure of the spin-other-orbit
interaction operator reduces to an unusually simple form
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