Analysis of a new MoO transition in the near-IR: a combined theoretical and experimental study.
Analysis of a new MoO transition in the near-IR: a combined theoretical and experimental study.
复制标题
DOI：
10.1063/1.4896882
复制
发表时间：
2014-10
期刊：
影响因子：
--
通讯作者：
Jack C. Harms;Kaitlin Womack;L. O'Brien;Wenli Zou
中科院分区：
文献类型：
--
作者：
Jack C. Harms;Kaitlin Womack;L. O'Brien;Wenli Zou
MoO的近红外电子光谱是使用位于亚利桑那州基特峰的国家太阳天文台的傅里叶变换光谱仪记录的。气相MoO分子是在钼空心阴极和微量氧气的作用下，通过放电产生的。在6735 cm（-1）处观察到一个MoO分子带，该带是c（3）<$1- a（3）<$（-）0+跃迁的（0，0）带。分配是基于同位素位移和从头计算。从头计算和分析的结果。新的计算支持所观察到的过渡的分配，并导致从以前的工作中重新分配几个电子状态。
The near-infrared electronic spectrum of MoO has been recorded in emission using the Fourier transform spectrometer associated with the National Solar Observatory at Kitt Peak, AZ. The gas phase MoO molecules were produced in a neon-based electric discharge using a molybdenum hollow cathode and a trace amount of oxygen. One MoO molecular band was observed in the spectrum with a red-degraded bandhead at 6735 cm(-1) and is assigned as the (0,0) band of the c (3)Π1 - a (3)Σ(-) 0+ transition. The assignment is based upon isotopologue shifts and ab initio calculations. Results from the ab initio calculations and analysis are presented. The new calculations support the assignment of the observed transition and have led to reassignment of several electronic states from previous work.