Calculation of dynamically induced electronic transitions of matrix‐isolated atomic nitrogen
Calculation of dynamically induced electronic transitions of matrix‐isolated atomic nitrogen
复制标题
基质隔离原子氮动态诱导电子跃迁的计算
DOI：
--
复制
发表时间：
1978
期刊：
影响因子：
--
通讯作者：
K. Dressler
中科院分区：
文献类型：
--
作者：
P. Kunsch;K. Dressler
氮原子基态组态（2p）3内的宇称禁戒跃迁2P→2D和2D→4S在固体氮的发光光谱中被观察到为声子和振动子诱导的发射带，并且被归因于相对于N2晶格中的替代捕获原子的奇宇称动态晶体场诱导的偶极辐射。我们确认这种解释的绝对跃迁概率和带形的先验计算，使用已知的原子，分子和晶体性质的氮和没有可调参数。诱导的偶极矩计算从振动调制的四极场的主机分子在网站的可极化的客体原子。掺杂晶格的动力学通过对由原子及其18个最近的径向弛豫N2邻居组成的“超分子"的正常坐标分析来处理，该原子及其18个最近的径向弛豫N2邻居悬浮在未扰动的周围N2晶格中。计算的偶极加权密度的phon.
The parity‐forbidden transitions 2P→2D and 2D→4S within the ground configuration (2p)3 of atomic nitrogen have been observed as phonon‐ and vibron‐induced emission bands in luminescence spectra of solid nitrogen and have been attributed to dipole radiation induced by dynamic crystal fields of odd parity with respect to the substitutionally trapped atom in the N2 lattice. We confirm this interpretation by an a priori calculation of the absolute transition probabilities and band shapes, using known atomic, molecular, and crystal properties of nitrogen and no adjustable parameters. The induced dipole moments are calculated from the vibrationally modulated quadrupole fields of the host molecules at the site of the polarizable guest atom. The dynamics of the doped lattice are treated by a normal‐coordinate analysis of the ’’supermolecule’’ consisting of the atom and its 18 nearest radially relaxed N2 neighbors suspended in the unperturbed surrounding N2 lattice. The calculated dipole‐weighted densities of phon...