Computational Infrared Spectroscopy Of Phosphorus-containing Potential Biosignatures

Zapata Trujillo, Juan C.

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https://hdl.handle.net/2142/111539 Copy

Description

Title

Computational Infrared Spectroscopy Of Phosphorus-containing Potential Biosignatures

Author(s)

Zapata Trujillo, Juan C.

Contributor(s)

• McKemmish, Laura K
• Sousa-Silva, Clara
• Rowell, Keiran N.
• Syme, Anna-Maree

Issue Date

2021-06-23

Keyword(s)

Theory and Computation

Abstract

Phosphine is now well established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. To follow up this discovery and related future exoplanet biosignature detections, it is important to spectroscopically detect the presence of phosphorus-containing (P-molecules) atmospheric molecules that could be involved in the chemical networks producing, destroying or reacting with phosphine. Here, we present a high-throughput approach utilising established computational quantum chemistry methods (CQC) to produce a database of approximate infrared spectra for 958 P-molecules that could be spectroscopically detected in planetary atmospheres. We performed the calculations with the strongly performing harmonic $\omega$B97X-D/def2-SVPD model chemistry for all molecules and tested the more sophisticated and time-consuming GVPT2 anharmonic model for 250 smaller molecules. Limitations to our automated approach, particularly for the GVPT2 method, are considered along with pathways to future improvements. Our CQC calculations significantly improve on existing spectroscopic data by providing quantitative intensities, new data in the fingerprint and higher frequency regions, and improved data for fundamental transitions based on the specific chemical environment.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111539

DOI

10.15278/isms.2021.WE11

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