Elastic scattering of two H（^2Sg） and N（^4Su） atoms at low temperatures and accurate spectroscopic parameters of NH （X^3∑^-） radical

This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （De, Re, ωe, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms （hydrogen and nitrogen） at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.

Elastic scattering of two H(2Sg) and N(4Su) atoms at low temperatures and accurate spectroscopic parameters of NH (X3\Si -) radical

This paper reports that the interaction potential for the X³\Si^- state of NH radical is constructed at the CCSD(T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters ($D_{\e}$, $R_{\e}$, \textit{$\omega $}atomic collision, total elastic cross section, shape resonance, partial-wave cross section, spectroscopic parameterProject supported by the National Natural Science Foundation of China (Grant No 10574039), Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008) and the Natural Science Foundation of Education Burea3440, 3400, 34309/3/2007 12:00:00 AMThis paper reports that the interaction potential for the X³\Si^- state of NH radical is constructed at the CCSD(T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters ($D_{\e}$, $R_{\e}$, \textit{$\omega $}atomic collision, total elastic cross section, shape resonance, partial-wave cross section, spectroscopic parameterProject supported by the National Natural Science Foundation of China (Grant No 10574039), Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008) and the Natural Science Foundation of Education Burea3440, 3400, 34309/3/2007 12:00:00 AMThis paper reports that the interaction potential for the X³\Si^- state of NH radical is constructed at the CCSD(T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters ($D_{\e}$, $R_{\e}$, \textit{$\omega $}atomic collision, total elastic cross section, shape resonance, partial-wave cross section, spectroscopic parameterProject supported by the National Natural Science Foundation of China (Grant No 10574039), Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008) and the Natural Science Foundation of Education Burea3440, 3400, 34309/3/2007 12:00:00 AMThis paper reports that the interaction potential for the X³\Si^- state of NH radical is constructed at the CCSD(T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters ($D_{\e}$, $R_{\e}$, \textit{$\omega $}$_{\e}$, \textit{$\omega $}$_{\e}$\textit{$\chi $}$_{\e}$, \textit{$\alpha $}$_{\e}$ and $B_{\e})$ and their values are of 3.578\,eV, 0.10368\,nm, 3286.833\,cm^-1, 78.433\,cm^-1, 0.6469\,cm^-1 and 16.6735\,cm^-1, respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when $J$=0 by solving the radial Schr\"{o}dinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms (hydrogen and nitrogen) at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1$\times $10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.