具有天体物理学意义的碳质小分子的光离解
Photodissociation of small carbonaceous molecules of astrophysical interest
摘要：
天文观测表明，小的碳质分子可以在暴露于强烈紫外线辐射的星际云中持续存在。目前的天体化学模型缺乏光解离速率的定量信息，以解释这些数据。本文采用多参考组态相互作用从头计算方法，计算了C_3，C_4，C_2H，l-和c-C_3 H，l-和c-C_3 H_2，HC_3H，l-C_4 H和l-C_5 H的垂直激发能，跃迁偶极矩和振子强度.高激发态的每个对称性的第9根计算，并发现几个新的状态与大振子强度低于电离势。这些数据被用来计算在未衰减的星际辐射场的光解离速率的上限，通过假设所有高于解离极限的反射导致解离。
英文摘要：
Astronomical observations have shown that small carbonaceous molecules can persist in interstellar clouds exposed to intense ultraviolet radiation. Current astrochemical models lack quantitative information on photodissociation rates in order to interpret these data. We here present ab initio multi-reference configuration-interaction calculations of the vertical excitation energies, transition dipole moments and oscillator strengths for a number of astrophysically relevant molecules: C3, C4, C2H, l- and c-C3H, l- and c-C3H2, HC3H, l-C4H and l-C5H. Highly excited states up to the 9'th root of each symmetry are computed, and several new states with large oscillator strengths are found below the ionization potentials. These data are used to calculate upper limits on photodissociation rates in the unattenuated interstellar radiation field by assuming that all absorptions above the dissociation limit lead to dissociation.
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