Ab Initio Study of Fine and Hyperfine Interactions in Triplet POH.
Ab Initio Study of Fine and Hyperfine Interactions in Triplet POH.
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DOI：
10.3390/molecules27010302
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发表时间：
2022-01-04
期刊：
影响因子：
--
通讯作者：
Puzzarini C
中科院分区：
文献类型：
--
作者：
Bizzocchi L;Alessandrini S;Melosso M;Rivilla VM;Puzzarini C
鉴于磷是生物分子如RNA、DNA和ATP的基本成分的事实，含磷分子在益生元化学中具有很大的相关性。它在生物起源上的重要性使得天体化学家们开始研究含磷物种可能在星际介质中形成，随后通过岩石天体被送到早期地球的可能性。然而，到目前为止，在ISM中只检测到两个含磷分子，对星际磷的化学性质仍然知之甚少。在这里，为了进一步阐明P-载体在空间中，我们报告的理论光谱表征的旋转光谱的POH在其A基态电子状态。国家的最先进的耦合集团计划已被用来获得旋转常数，离心畸变条款，和大多数的罚款和超精细的相互作用参数，而电子自旋自旋偶极耦合已使用多组态自洽场方法进行了研究。计算的光谱参数已被用来模拟外观的三重态POH旋转和振转光谱在不同的条件下，从冷到暖的环境中，无论是在气相实验中，还是在分子云。最后，我们指出，预测的超精细结构代表了在实验室和星际光谱中识别POH的关键模式。
Phosphorous-containing molecules have a great relevance in prebiotic chemistry in view of the fact that phosphorous is a fundamental constituent of biomolecules, such as RNA, DNA, and ATP. Its biogenic importance has led astrochemists to investigate the possibility that P-bearing species could have formed in the interstellar medium (ISM) and subsequently been delivered to early Earth by rocky bodies. However, only two P-bearing molecules have been detected so far in the ISM, with the chemistry of interstellar phosphorous remaining poorly understood. Here, in order to shed further light on P-carriers in space, we report a theoretical spectroscopic characterisation of the rotational spectrum of POH in its A ground electronic state. State-of-the-art coupled-cluster schemes have been employed to derive rotational constants, centrifugal distortion terms, and most of the fine and hyperfine interaction parameters, while the electron spin–spin dipolar coupling has been investigated using the multi-configuration self-consistent-field method. The computed spectroscopic parameters have been used to simulate the appearance of triplet POH rotational and ro-vibrational spectra in different conditions, from cold to warm environments, either in gas-phase experiments or in molecular clouds. Finally, we point out that the predicted hyperfine structures represent a key pattern for the recognition of POH in laboratory and interstellar spectra.
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影响因子：
1.4
作者：
Endres, Christian P.;Schlemmer, Stephan;Mueller, Holger S. P.
通讯作者：
Mueller, Holger S. P.
影响因子：
4.4
作者：
Gauss, J;Ruud, K;Helgaker, T
通讯作者：
Helgaker, T
影响因子：
56.9
作者：
CHYBA, CF;THOMAS, PJ;SAGAN, C
通讯作者：
SAGAN, C
影响因子：
4.8
作者：
Fontani, F.;Rivilla, V. M.;Caselli, P.
通讯作者：
Caselli, P.
DOI：
10.1098/rspa.1973.0062
发表时间：
1973-01-01
影响因子：
--
作者：
BOWATER, IC;BROWN, JM;CARRINGTON, A
通讯作者：
CARRINGTON, A