31,149 research outputs found
Analytical Potential Energy Function for the Ground State X^{1} Sigma^+ of LaCl
The equilibrium geometry, harmonic frequency and dissociation energy of
lanthanum monochloride have been calculated at B3LYP, MP2, QCISD(T) levels with
energy-consistent relativistic effective core potentials. The possible
electronic state and reasonable dissociation limit for the ground state are
determined based on atomic and molecular reaction statics. Potential energy
curve scans for the ground state X^{1} Sigma^+ have been carried out with B3LYP
and QCISD(T) methods due to their better performance in bond energy
calculations. We find the potential energy calculated with QCISD(T) method is
about 0.5 eV larger than dissociation energy when the diatomic distance is as
large as 0.8 nm. The problem that single-reference ab initio methods don't meet
dissociation limit during calculations of lanthanide heavy-metal elements is
analyzed. We propose the calculation scheme to derive analytical Murrell-Sorbie
potential energy function and Dunham expansion at equilibrium position.
Spectroscopic constants got by standard Dunham treatment are in good agreement
with results of rotational analyses on spectroscopic experiments. The
analytical function is of much realistic importance since it is possible to be
applied to predict fine transitional structure and study reaction dynamic
process.Comment: 10 pages, 1 figure, 3 table
Degeneracy of Landau Level and Quantum Group SL_q(2)
We show that there is a kind of quantum group symmetry in the
usual Landau problem and it is this quantum group symmetry that governs the
degeneracy of Landau levels. We find that under the periodic boundary
condition, the degree of degeneracy of Landau levels is finite, and it just
equals the dimension of the irreducible cyclic representation of the quantum
group .Comment: 10 pages, Preprint ( reprint ) of Nankai Institute of Mathematics.
For hard copy, write to Prof. Mo-lin GE, Director of Nankai Institute of
Mathematics. Do not send emails to this computer accoun
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