星际光谱检测HC{\displaystyle HC{\displaystyle S}NC和DC{\displaystyle DC{\displaystyle S}NC的星际光谱检测
Tarek Trabelsi1, Maha F El-Tohamy2, Gamal A E Mostafa3
1Department of Earth and Environmental Science, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6243, USA.
研究人员在理论上研究了HC{\displaystyle HC{\displaystyle S}NC的存在及其化形式DC{\displaystyle DC}{\displaystyle S}NC. 计算表明HC(S) NC是稳定的,并具有显著的二极极矩,使其通过旋转光谱检测可行.
科学领域:
- 天体化学是天体化学.
- 计算化学的计算化学
- 频谱学是一种光谱学.
背景情况:
- 在TMC-1中检测到HC{S}CN表明HC{S}NC的潜在存在.
- 了解星际云的分子库存对于天体化学至关重要.
研究的目的:
- 从理论上研究HC{\displaystyle HC{\text{S}}}NC及其化同位素DC{\text{\text{S}}}NC的分子特性.
- 提供光谱数据,以帮助潜在的天文检测HC.
主要方法:
- 高层次的初始方法,特别是与单项和双项 (CCSD(T)) 和CCSD(T) -F12.12相结合的集群.
- 从明确相关联的合集群计算中利用了多维的潜在能量表面.
- 使用振动扰动理论,VSCF和VCI方法计算几何参数,振动频率,旋转常数和光谱常数.
主要成果:
- 对于 HCS + NC 分离极限 (债券分离能量为 4.1 eV) 的热力学稳定性.
- 计算出的振动频率显示了两个突出的模式,对应于CN拉伸.
- 预测HC的显著双极矩为1.9D,HC(S) NC.
结论:
- 预测的光谱性质,特别是二极子时刻,表明HC{\displaystyle HC{\displaystyle S}NC是可通过旋转光谱检测的.
- 这项理论研究为在星际环境中实验性搜索HCSNC提供了必要的数据.
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