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Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH(X2∏) radical
施德恒, 张金平, 孙金锋, 刘玉芳, 朱遵略, 马 恒, 杨向东
2008 (10):
3678-3686.
doi: 10.1088/1674-1056/17/10/025
摘要
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This paper constructs the interaction potential of the SH($X^{2}{\it
\Pi})$ radical by using the coupled-cluster
singles-doubles-approximate-triples theory combining the
correlation-consistent quintuple basis set augmented with the
diffuse functions, aug-cc-pV5Z, in the valence range. Employing the
potential, it accurately determines the spectroscopic parameters.
The present $D_{\e}$, $R_{\e}$, \textit{$\omega $}$_{\e}$,
\textit{$\omega $}$_{\e}$\textit{$\chi $}$_{\e}$, \textit{$\alpha
$}$_{\e}$ and $B_{\e}$ values are of 3.7767\,eV, 0.13424\,nm,
2699.846\,cm$^{ - 1}$, 47.7055\,cm$^{ - 1}$, 0.2639\,cm$^{ - 1}$ and
9.4414\,cm$^{ - 1}$, respectively, which are in excellent agreement
with those obtained from the measurements. A total of 19
vibrational states has been found when $J$ = 0 by solving the radial
Schr\"{o}dinger equation of nuclear motion. The complete vibrational
levels, classical turning points, initial rotation and centrifugal
distortion constants when $J$ = 0 are reported for the first time,
which are in good accord with the experimental results. The total
and various partial-wave cross sections are computed for the elastic
collisions of sulfur and hydrogen in their ground states at low
temperatures when two atoms approach each other along the
SH($X^{2}{\it \Pi} )$ potential energy curve. Over the impact energy
range from 1.0$\times $10$^{ - 11}$ to 1.0$\times $10$^{ - 4}$ a.u.,
eight shape resonances have been found in the total elastic cross
sections. For each shape resonance, the resonant energy is
accurately calculated. Careful investigations have pointed out that
these resonances result from the $l$ = 0, 1, 2, 3, 4, 6, 7, 8
partial-wave contributions.
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