156 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
Accurate Multiconfiguration Hartree-Fock Calculations of Oscillator Strengths in Light Atoms: The Boron (B ii) Line at 1362 Angstrom
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
Large multiconfigurational Hartree-Fock calculations on the hyperfine-structure constants of the Li
An efficient approach for spin-angular integrations in atomic structure calculations
A general method is described for finding algebraic expressions for matrix
elements of any one- and two-particle operator for an arbitrary number of
subshells in an atomic configuration, requiring neither coefficients of
fractional parentage nor unit tensors. It is based on the combination of second
quantization in the coupled tensorial form, angular momentum theory in three
spaces (orbital, spin and quasispin), and a generalized graphical technique.
The latter allows us to calculate graphically the irreducible tensorial
products of the second quantization operators and their commutators, and to
formulate additional rules for operations with diagrams. The additional rules
allow us to find graphically the normal form of the complicated tensorial
products of the operators. All matrix elements (diagonal and non-diagonal with
respect to configurations) differ only by the values of the projections of the
quasispin momenta of separate shells and are expressed in terms of completely
reduced matrix elements (in all three spaces) of the second quantization
operators. As a result, it allows us to use standard quantities uniformly for
both diagona and off-diagonal matrix elements
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