Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH（X^2∏） radical

This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-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 De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger 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∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-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 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.

Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH(X2\Pi) radical

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 $}elastic collision, total cross section, partial-wave cross section, shape resonanceProject supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039) and the Science $\&$ Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT0 08).3440, 3430, 34001/8/2008 12:00:00 AMThis 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 $}elastic collision, total cross section, partial-wave cross section, shape resonanceProject supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039) and the Science $\&$ Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT0 08).3440, 3430, 34001/8/2008 12:00:00 AMThis 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 $}elastic collision, total cross section, partial-wave cross section, shape resonanceProject supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039) and the Science $\&$ Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT0 08).3440, 3430, 34001/8/2008 12:00:00 AMThis 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.