| Autor: |
Bizzocchi L; Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.; Dipartimento di Chimica 'Giacomo Ciamician', Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy., Alessandrini S; Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.; Dipartimento di Chimica 'Giacomo Ciamician', Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy., Melosso M; Dipartimento di Chimica 'Giacomo Ciamician', Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy.; Scuola Superiore Meridionale, Università di Napoli Federico II, Largo San Marcellino 10, 80138 Naples, Italy., Rivilla VM; Centro de Astrobiología (CSIC-INTA), Ctra. de Ajalvir Km. 4, Torrejón de Ardoz, 28850 Madrid, Spain.; INAF-Osservatorio Astrofisico di Arcetri, Largo E. Fermi 5, 50125 Florence, Italy., Puzzarini C; Dipartimento di Chimica 'Giacomo Ciamician', Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy. |
| Abstrakt: |
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 3A″ 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. |
