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\documentclass[11pt]{article}

\usepackage{hrms}  %% Page settings, style ... for the HRMS abstract book.

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\title{QUANTUM CHEMICAL AND MICROWAVE SPECTROSCOPIC ANALYSIS OF 1-CYANOPROPENE AND 1-CHLOROPROPENE}

%% Note that \author and \address macros must be paired.
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\author{\underline{\FirstName T.~A. \LastName NGUYEN$^1$},
  \FirstName I. \LastName KLEINER$^1$, \FirstName M. \LastName SCHWELL$^2$, \FirstName H.~V.~L. \LastName NGUYEN$^{2,3}$}
\address{$^1$Universit\'e Paris Cit\'e and Univ Paris Est Cr\'eteil, CNRS, LISA, 75013 Paris, France, $^2$Univ Paris Est Cr\'eteil and Universit\'e Paris Cit\'e, CNRS, LISA, 94010 Cr\'eteil, France, $^3$Institut Universitaire de France (IUF), 75231 Paris, France}

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%% Please, do not modify the content of the \fancyhead macro nor the \fancyfoot line.
\usepackage{fancyhdr}
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\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
\fancyfoot[C]{}
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\renewcommand{\footrulewidth}{0.6pt}

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\usepackage[colorlinks=true,urlcolor=blue,linkcolor=blue,citecolor=blue]{hyperref}
\voffset -.65 cm

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\category {4,9}
\begin{document}

\maketitle  %% This will also build the list of author(s) and addresse(s).

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%% Place the body of your abstract below.
The 1-cyanopropene and 1-chloropropene molecules are methylated derivatives of propene which contain a nitrogen and a chlorine atom, respectively. They belong to a group of important substances playing a major role in astrophysics\footnote{\href{https://dx.doi.org/10.1051/0004-6361/202244255}{doi:10.1051/0004-6361/202244255}, J. Cernicharo, R. Fuentetaja, C. Cabezas, M. Agundez, N. Marcelino, B. Tercero, J. R. Pardo, and P. de Vicente, Discovery of Five Cyano Derivatives of Propene with the QUIJOTE Line Survey, A\&A. 663, L5 (2002).} and atmospheric chemistry. The aim of this work is to study their gas phase structures using a combination of pulsed molecular jet Fourier transform microwave spectroscopy and quantum chemical calculations. The microwave spectra were measured in the frequency range from 2 to 40 GHz. Quantum chemical calculations were performed at the B3LYP-D3BJ/6-311++G(d,p), MP2/6-311++G(d,p), and MP2/6-31G(d,p) levels of theory to obtain the optimized molecular geometries. Due to internal rotation of the methyl group, all rotational transitions split into an A and an E torsional species. In addition, each of these two torsional species contains further hyperfine splittings arising from the quadrupole coupling of the nitrogen as well as the chlorine nucleus. The complex spectral splittings were analyzed and modeled using the \textit{XIAM}\footnote{\href{https://dx.doi.org/10.1515/zna-1996-0807}{doi:10.1515/zna-1996-0807}, H. Hartwig and H. Dreizler, The Microwave Spectrum of trans-2,3-Dimethyloxirane in Torsional Excited States, Z. Naturforsch. 51a, 923 (1996).} and the \textit{BELGI}\footnote{\href{https://dx.doi.org/10.1006/jmsp.1994.1047}{doi:10.1006/jmsp.1994.1047}, J.T. Hougen, I. Kleiner, and M. Godefroid, Selection Rules and Intensity Calculations for a $C_s$ Asymmetric Top Molecule Containing a Methyl Group Internal Rotor, J. Mol. Spectrosc. 163, 559 (1994).}$^,$\footnote{\href{https://dx.doi.org/10.1021/acs.jpca.6b02111}{10.1021/acs.jpca.6b02111}, R. Kannengie{\ss}er, W. Stahl, H.V.L. Nguyen, and I. Kleiner, $^{14}$N Nuclear Quadrupole Coupling and Methyl Internal Rotation in N-tert-Butylacetamide As Observed by Microwave Spectroscopy, J. Phys. Chem. A. 120, 3992 (2016).} programs to obtain experimental molecular parameters and validate the quantum chemical results.

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