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Systematic Study on the Absorption Features of Interstellar Ices in the Presence of Impurities
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2020-05-22 , DOI: 10.1021/acsearthspacechem.0c00098 Prasanta Gorai 1 , Milan Sil 1 , Ankan Das 1 , Bhalamurugan Sivaraman 2 , Sandip K. Chakrabarti 1 , Sergio Ioppolo 3, 4 , Cristina Puzzarini 5 , Zuzana Kanuchova 6 , Anita Dawes 4 , Marco Mendolicchio 7 , Giordano Mancini 7 , Vicenzo Barone 7 , Naoki Nakatani 8, 9 , Takashi Shimonishi 10, 11 , Nigel Mason 4, 12
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2020-05-22 , DOI: 10.1021/acsearthspacechem.0c00098 Prasanta Gorai 1 , Milan Sil 1 , Ankan Das 1 , Bhalamurugan Sivaraman 2 , Sandip K. Chakrabarti 1 , Sergio Ioppolo 3, 4 , Cristina Puzzarini 5 , Zuzana Kanuchova 6 , Anita Dawes 4 , Marco Mendolicchio 7 , Giordano Mancini 7 , Vicenzo Barone 7 , Naoki Nakatani 8, 9 , Takashi Shimonishi 10, 11 , Nigel Mason 4, 12
Affiliation
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Spectroscopic studies play a key role in the identification and analysis of interstellar ices and their structure. Some molecules have been identified within the interstellar ices either as pure, mixed, or even as layered structures. Absorption band features of water ice can significantly change with the presence of different types of impurities (CO, CO2, CH3OH, H2CO, etc.). In this work, we carried out a theoretical investigation to understand the behavior of the water band frequency and strength in the presence of impurities. The computational study has been supported and complemented by some infrared spectroscopy experiments aimed at verifying the effect of HCOOH, NH3, and CH3OH on the band profiles of pure H2O ice. Specifically, we explored the effect on the band strength of libration, bending, bulk stretching, and free OH stretching modes. Computed band strength profiles have been compared with our new and existing experimental results, thus pointing out that vibrational modes of H2O and their intensities can change considerably in the presence of impurities at different concentrations. In most cases, the bulk stretching mode is the most affected vibration, while the bending is the least affected mode. HCOOH was found to have a strong influence on the libration, bending, and bulk stretching band profiles. In the case of NH3, the free OH stretching band disappears when the impurity concentration becomes 50%. This work will ultimately aid a correct interpretation of future detailed spaceborne observations of interstellar ices by means of the upcoming JWST mission.
中文翻译：
杂质存在下星际冰吸收特征的系统研究
光谱研究在星际冰及其结构的识别和分析中起着关键作用。在星际冰中已发现一些分子是纯分子，混合分子甚至是层状结构。当存在不同类型的杂质（CO，CO 2，CH 3 OH，H 2 CO等）时，水冰的吸收带特征可能会发生显着变化。在这项工作中，我们进行了理论研究，以了解存在杂质时水带频率和强度的行为。该计算研究得到了一些旨在验证HCOOH，NH 3和CH 3效果的红外光谱实验的支持和补充。OH在纯H 2 O冰的能带图中。具体来说，我们探讨了对释放，弯曲，本体拉伸和自由OH拉伸模式的带强度的影响。计算出的能带强度曲线已与我们的新的和现有的实验结果进行了比较，从而指出，在不同浓度的杂质存在下，H 2 O的振动模式及其强度会发生很大变化。在大多数情况下，整体拉伸模式是受影响最大的振动，而弯曲是受影响最小的模式。发现HCOOH对释放，弯曲和整体拉伸带的分布有很大影响。在NH 3的情况下，当杂质浓度变为50％时，自由OH拉伸带消失。这项工作最终将通过即将进行的JWST任务，有助于对未来详细的星际冰星空观测的正确解释。
更新日期：2020-06-18
中文翻译：
杂质存在下星际冰吸收特征的系统研究
光谱研究在星际冰及其结构的识别和分析中起着关键作用。在星际冰中已发现一些分子是纯分子，混合分子甚至是层状结构。当存在不同类型的杂质（CO，CO 2，CH 3 OH，H 2 CO等）时，水冰的吸收带特征可能会发生显着变化。在这项工作中，我们进行了理论研究，以了解存在杂质时水带频率和强度的行为。该计算研究得到了一些旨在验证HCOOH，NH 3和CH 3效果的红外光谱实验的支持和补充。OH在纯H 2 O冰的能带图中。具体来说，我们探讨了对释放，弯曲，本体拉伸和自由OH拉伸模式的带强度的影响。计算出的能带强度曲线已与我们的新的和现有的实验结果进行了比较，从而指出，在不同浓度的杂质存在下，H 2 O的振动模式及其强度会发生很大变化。在大多数情况下，整体拉伸模式是受影响最大的振动，而弯曲是受影响最小的模式。发现HCOOH对释放，弯曲和整体拉伸带的分布有很大影响。在NH 3的情况下，当杂质浓度变为50％时，自由OH拉伸带消失。这项工作最终将通过即将进行的JWST任务，有助于对未来详细的星际冰星空观测的正确解释。
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