5 research outputs found
The hydrogen molecule in inclined configuration in a weak magnetic field
Highly accurate variational calculations, based on a few-parameter,
physically adequate trial function, are carried out for the hydrogen molecule
\hh in inclined configuration, where the molecular axis forms an angle
with respect to the direction of a uniform constant magnetic field ,
for and a.u. Three inclinations
are studied in detail with emphasis to
the ground state . Diamagnetic and paramagnetic susceptibilities are
calculated (for for the first time), they are in agreement
with the experimental data and with other calculations. For and
a.u. potential energy curves vs are built for each inclination,
they are interpolated by simple, two-point Pad\'e approximant
with accuracy of not less than 4 significant digits. Spectra of rovibrational
states are calculated for the first time. It was found that the optimal
configuration of the ground state for a.u. corresponds
always to the parallel configuration, , thus, it is a
state. The state remains bound for any magnetic field, becoming
metastable for , while for \,a.u. the ground state
corresponds to two isolated hydrogen atoms with parallel spins.Comment: 31 pages, 11 Tables, 7 Figures (2 new), following referee's
suggestions parts 4,5,6 essentially rewritten, to be published at Journal of
Quantitative Spectroscopy and Radiative Transfe
A note about the ground state of the hydrogen molecular ion
Three simple parametric trial functions for the molecular ion are presented. Each of them provides subsequently the
most accurate approximation for the Born-Oppenheimer ground state energy among
several-parametric trial functions. These trial functions are chosen following
a criterion of physical adequacy and includes the electronic correlation in the
exponential form , where is a variational
parameter. The Born-Oppenheimer energy is found to be \,a.u., respectively, for optimal equilateral triangular
configuration of protons with the equilibrium interproton distance
\,a.u. The variational energy agrees in three significant digits (s.d.)
with most accurate results available at present as well as for major
expectation values.Comment: 12 pages, 1 figure, 3 table