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Molecules Webinar | The Interplay between Spectroscopy and Quantum Chemistry for Environment: From Atmospheric Monitoring to Climate Changes

Part of the MDPI Molecules Webinar series
8 Nov 2021, 14:00 (CET)

Molecular Spectroscopy, Quantum Mechanical Calculations, Atmospheric Reactivity, Chemical Kinetics, Spectroscopic Parameters, OzoneDepleting Substances, Greenhouse Gases
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Welcome from the Chair

22nd Molecules Webinar

The Interplay between Spectroscopy and Quantum Chemistry for Environment: From Atmospheric Monitoring to Climate Changes

The development of tools for the accurate measurement of molecular concentrations in the atmosphere through satellites, balloons and ground-based instruments is obviously critical and extremely timely regarding the climate-change question. Atmospheric and climatic models heavily rely on the availability of accurate and complete molecular line lists with quantitative data on line positions, intensities and broadening coefficients. Radiative transfer calculations of the root of climate evolution calculations absolutely need such data. The interpretation of measurements from today’s spectrometers requires models with an increasing precision for a large number of chemical species.

Thus, high-resolution laboratory measurements as well as detailed and accurate models for these data are very important and represent an important research topic. From the modelling side, it is necessary to develop specific theoretical models adapted to the various molecular symmetries. Quantum chemistry calculations are also of great help since they have reached a large degree of sophistication and produce results that compare very well to the experimental accuracy. They also allow for calculations of atmospheric molecular reactions. Finally, it is necessary to make the resulting molecular data available through public databases.

This webinar will cover all these aspects thanks to three renowned specialists. Dr. Nicola Tasinato will present the “Synergism between Experimental Spectroscopy and Quantum Chemical Calculations for Atmospheric Chemistry”, Dr. Iouli Gordon will present “HITRAN2020: The Database of Molecular Spectroscopic Parameters (Fingerprints) Of Major Absorbers of Electromagnetic Radiation in Planetary Atmospheres” and Dr. Ha Tran will discuss “Collisional effects on the line shape and high-precision remote sensing”.

Date: 8 November 2021

Time: 2:00pm CET | 8:00am EST | 9:00pm CST Asia

Webinar ID: 868 8741 7787

Webinar Secretariat: molecules.webinar@mdpi.com

Chair

Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-University Bourgogne Franche-Comté, France

DETAILS
Bio
Dr. Vincent Boudon is a senior CNRS researcher at the la ICB Laboratory in Dijon, France. He works on theoretical high-resolution molecular spectroscopy. His research focuses on the analysis and modelling of infrared and Raman spectra of molecules with high symmetry for application in the remote-sensing detection of species with atmospheric (e.g., greenhouse gases such as CH4, CF4, SF6) or planetological interest (e.g., CH4, GeH4, C2H4). He also works on formal theoretical developments for such molecules and in the development of associated software. His results are disseminated to the community through public databases (HITRAN, GEISA and the VAMDC consortium). He is the organizer and chair of the Colloquium on High-Resolution Molecular Spectroscopy (HRMS), which takes place every four years in Dijon (2011, 2015, 2019, 2023). He also dedicates time to the popular sciences through public conferences, exhibitions and the organization of various public events about science and especially astronomy. He has co-authored 164 research papers (h-index 34).

Invited Speakers

Scuola Normale Superiore, Pisa, Italy

DETAILS
Bio
Dr. Nicola Tasinato is Associate Professor of Environmental Chemistry at Scuola Normale Superiore of Pisa, Italy. His research activity focuses on the following topics: (i) the spectroscopic characterization of gas-phase atmospheric and astrophysical molecular species through an integrated experimental and computational approach; (ii) the investigation of molecular adsorption on surfaces through quantum chemical calculations coupled with infrared spectroscopy, in order to obtain information on the adsorbate-substrate interactions as the first step involved in the photocatalytic degradation of atmospheric pollutants or in the synthesis of interstellar complex organic molecules; (iii) the theoretical modelling of the reaction pathways leading to either the degradation of pollutants in the atmosphere or the increase in molecular complexity in space. He has co-authored 70 original research articles in peer reviewed journals as well as two reviews (H-index 19) and has presented a number of contributions to national and international conferences.

Division of Atomic and Molecular Physics, Center for Astrophysics | Harvard & Smithsonian, USA

DETAILS
Bio
Dr. Iouli Gordon is a physicist at the Center for Astrophysics | Harvard & Smithsonian in Cambridge, USA. He is the director of the HITRAN and HITEMP projects (www.hitran.org). HITRAN and HITEMP are molecular spectroscopic databases that are accepted international reference standards for the spectroscopic parameters of major light absorbers in planetary atmospheres. Dr. Gordon led the efforts towards the assembly, validations, and public release of the HITRAN2016 and HITRAN2020 databases and associated tools. Dr. Gordon obtained his Diploma in Engineering Physics at the Moscow Institute of Physics and Technology, Russia (1999), MSc in Physics at the University of Toronto, Canada (2001), and his PhD at the University of Waterloo, Canada (2006). His research interests focus on the laboratory and theoretical molecular spectroscopy of atmospheric and astrophysical interest, the use of available spectroscopic information to construct databases, and the development of tools for enhancing the data accessibility and effectiveness of scientific collaborations. There are over 10,000 citations (ISI Web of Knowledge) of the papers he co-authored and his h-index is 32.

Laboratoire Météorologie Dynamique, Centre National de la Recherche Scientifique, Sorbonne Université, Paris, France

DETAILS
Bio
Dr. Ha Tran is a researcher at Laboratoire de Météorologie Dynamique, Paris, France. She has been studying the spectral shape of absorption spectra for many years, together with its implications in atmospheric remote sensing. She has developed a number of models to account for the modifications of absorption spectra due to pressure. In many cases, these were used to generate relevant data and software leading to significant improvements in the simulation/treatment of atmospheric spectra. Examples can be found for CO2, CH4 and O2. Her recent works concern the prediction of line-shape parameters using molecular dynamics simulations. She is the co-author of more than 90 research papers.

Program

Speaker/Presentation

Time in CET

Chair

Chair Introduction

2:00

Speaker 1: Dr. Nicola Tasinato
Synergism between Experimental Spectroscopy and Quantum Chemical Calculations for Atmospheric Chemistry

2:05

Speaker 2: Dr. Iouli Gordon

HITRAN2020: The Database of Molecular Spectroscopic Parameters (Fingerprints) Of Major Absorbers of Electromagnetic Radiation in Planetary Atmospheres

2:25

Speaker 3: Dr. Ha Tran

Collisional effects on the line shape and high-precision remote sensing

2:45

Q&A Session

3:05

Closing of Webinar

Chair

3:15

Webinar Content

On Tuesday 8 November 2021, MDPI and the Journal Molecules organized the 22nd webinar, entitled "The Interplay between Spectroscopy and Quantum Chemistry for Environment: From Atmospheric Monitoring to Climate Changes".

The introduction was held by the Chair of the webinar, Dr. Vincent Boudon from the Laboratoire Interdisciplinaire Carnot de Bourgogne, at the University Bourgogne Franche-Comté in France. His research focuses on the analysis and modelling of infrared and Raman spectra of molecules with high symmetry for application in the remote-sensing detection of species with atmospheric (e.g., greenhouse gases such as CH4, CF4, SF6) or planetological interest (e.g., CH4, GeH4, C2H4).

The first speaker to kick off this webinar was Dr. Nicola Tasinato from the Scuola Normale Superiore in Pisa, Italy. He spoke about the synergism between experimental spectroscopy and quantum chemical calculations for atmospheric chemistry. His research activity focuses on the following topics: (i) the spectroscopic characterization of gas-phase atmospheric and astrophysical molecular species through an integrated experimental and computational approach; (ii) the investigation of molecular adsorption on surfaces through quantum chemical calculations coupled with infrared spectroscopy, in order to obtain information on the adsorbate-substrate interactions as the first step involved in the photocatalytic degradation of atmospheric pollutants or in the synthesis of interstellar complex organic molecules; (iii) the theoretical modelling of the reaction pathways leading to either the degradation of pollutants in the atmosphere or the increase in molecular complexity in space.

The second presentation with the title "HITRAN2020: The Database of Molecular Spectroscopic Parameters (Fingerprints) Of Major Absorbers of Electromagnetic Radiation in Planetary Atmospheres" was held by Dr. Iouli Gordon from Division of Atomic and Molecular Physics, Center for Astrophysics | Harvard & Smithsonian, USA. His research interests focus on the laboratory and theoretical molecular spectroscopy of atmospheric and astrophysical interest, the use of available spectroscopic information to construct databases, and the development of tools for enhancing the data accessibility and effectiveness of scientific collaborations.

Dr. Ha Tran from the Laboratoire Météorologie Dynamique from the CNRS-Sorbone University in Pars, France gave the last presentation entitled “Collisional Effects on the Line Shape and High-Precision Remote Sensing”. She has been studying the spectral shape of absorption spectra for many years, together with its implications in atmospheric remote sensing.

The presentations were followed by a Q&A and a discussion, moderated by the Chair. The webinar was offered via Zoom and required registration to attend. The full recording can be found here on Sciforum website. In order to stay updated on the next webinars on Molecules, be sure to sign up for our newsletter by clicking on “Subscribe” at the top of the page.

Relevant Special Issue

The Interplay between Spectroscopy and Quantum Chemistry for Environment: From Atmospheric Monitoring to Climate Changes
Guest Editors: Dr. Nicola Tasinato & Dr. Vincent Boudon
Deadline for manuscript submissions: 31 December 2021

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