通过辐射缔合形成一氧化硅：共振的影响
Formation of silicon monoxide by radiative association: the impact of resonances
摘要：
采用aug-cc-pV 6 Z基组，在Davidson修正的多参考组态相互作用近似（MRCI+Q）下，对SiO分子单重自旋对称的低分子态之间的势能曲线和跃迁偶极矩进行了详细的量子化学计算.利用这些高质量的分子数据，得到了基态Si原子与O原子碰撞的辐射缔合截面和速率系数。量子计算与半经典的结果进行了比较。使用量子动力学理论的辐射协会，准bound水平被假定为在当地的热力学平衡，我们发现，共振在提高速率系数在低温下的几个数量级的标准量子散射公式预测的发挥了重要作用。这些新的分子形成速率可能对天体物理学的应用具有重要意义。
英文摘要：
Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition dipole moments between low lying molecular states of singlet spin symmetry for the SiO molecule. The high quality molecular data are used to obtain radiative association cross sections and rate coefficients for collisions between ground state Si and O atoms. Quantal calculations are compared with semiclassical results. Using a quantum kinetic theory of radiative association in which quasibound levels are assumed to be in local thermodynamic equilibrium, we find that resonances play an important role in enhancing the rate coefficients at low temperatures by several orders of magnitude from that predicted by standard quantum scattering formulations. These new molecular formation rates may have important implications for applications in astrophysics.
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