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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Valence and Rydberg States of FO: An ab Initio Search for Electronic Transitions
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Valence and Rydberg States of FO: An ab Initio Search for Electronic Transitions

机译：FO的Valence和Rydberg州：从头开始寻找电子跃迁

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摘要

An electronic absorption spectrum of FO has yet to be observed experimentlly but as a guide for future spectroscopic studies of this radical, CASSCF/MRCI ab initio calculations have been performed to locate and identify the lowest energy valence and Rydberg states. No bound valence excited potentials were found save the a~4#SIGMA#~- state. The calculations provide estimates of the transition energies T_e to the lowest Rydberg states and the wavelengths required for spectroscopic detection. Results for both the double and quartet states are presented, revealing the 3s#sigma#, 3p#pi#, 3p#sigma#, 3d#delta#, 4s#sigma#, 3d#pi# and 4d#delta# Rydberg orbitals. It is likely that the repulsive valence states 1~-#SIGMA#~- and 1~2#DELTA# predissociate the lowest Rydberg states of the same symmetry. Consequently, the ~2#PI# Rydberg states, three of which are found here, are the most promising candidates for optical detection.
机译：尚未通过实验观察到FO的电子吸收光谱，但作为对该自由基的进一步光谱研究的指导，已进行CASSCF / MRCI从头算计算，以定位和识别最低能价和里德堡态。除a〜4＃SIGMA＃〜-状态外，未发现束缚价激发势。该计算提供了到最低里德堡态的跃迁能T_e的估计以及光谱检测所需的波长。给出了双态和四重态的结果，揭示了3s＃sigma＃，3p＃pi＃，3p＃sigma＃，3d＃delta＃，4s＃sigma＃，3d＃pi＃和4d＃delta＃Rydberg轨道。排斥性价态1〜-＃SIGMA＃〜-和1〜2＃DELTA＃可能会预先解离具有相同对称性的最低里德堡态。因此，〜2＃PI＃Rydberg态在光学检测中是最有前途的候选者，在这里找到其中三个。

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