%%
%% Sample TeX file for the HRMS Dijon 2023 abstracts
%% 
%% Lines (or parts of) beginning with at least one '%' are comments 
%% and are silently ignored by LaTeX
%%
%% Codings beginning with \ are LaTeX macros, or commands.
%% They are used to tell the LaTeX parser how to format the document.
%% All the macros below are mandatory.
%%
%% Various informations about latex may be found at
%%
%%   http://en.wikibooks.org/wiki/LaTeX
%%
%% *-----------------------------------------------------------------------------------------*
\documentclass[11pt]{article}

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

%% *-----------------------------------------------------------------------------------------*

\title{MODELLING OF PLANETARY ATMOSPHERES FROM ACCURATE MOLECULAR LINE LISTS: PERSPECTIVES IN QUANTUM-CHEMICAL AND NUCLEAR-MOTION CALCULATIONS}

%% Note that \author and \address macros must be paired.
%% The names of authors must also appear IN CAPITALS.
%% The name(s) of author(s) presenting the work is(are) usually underlined.

\author{\FirstName OLEG \LastName EGOROV}
\address{Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics SB RAS 1, Akademician Zuev Sq., Tomsk, 634055 Russia, Faculty of Physics Tomsk State University 36, Lenin Ave., Tomsk, 634050 Russia}
\author{\underline{\FirstName MICHA\"{E}L \LastName REY},
\underline{\FirstName DOMINIKA \LastName VIGLASKA}}
\address{Groupe de Spectrom\'etrie Mol\'eculaire et Atmosph\'erique UMR CNRS 7331, UFR Sciences BP 1039, 51687 Reims Cedex 2, France}

%% The \FirstName and \LastName macros are mandatory for each author
%% to make sure that the author index is properly auto-generated.
%% Otherwise, these macros do nothing in particular.
%% Add or remove \author and \address pair(s) below to suite your needs

\author{\FirstName ANDREI V. \LastName NIKITIN}
\address{Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics SB RAS 1, Akademician Zuev Sq., Tomsk, 634055 Russia, Faculty of Physics Tomsk State University 36, Lenin Ave., Tomsk, 634050 Russia}


%% *-----------------------------------------------------------------------------------------*

%% Place below other \usepackage{ ... }, if you need other packages.
%% See http://www.tug.org/texlive/doc.html for a description of available packages.

%% The macros below will change the page head and foot.
%% Please, do not modify the content of the \fancyhead macro nor the \fancyfoot line.
\usepackage{fancyhdr}
\pagestyle{fancy}
\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
\fancyfoot[C]{}
\renewcommand{\headrulewidth}{0.6pt}
\renewcommand{\footrulewidth}{0.6pt}

%% The hyperref package allows to include hyperlinks in a document.
%% See the instructions for abstract submission for more details.
%% WARNING: Make sure that this package comes LAST since it re-defines many LaTeX macros.
\usepackage[colorlinks=true,urlcolor=blue,linkcolor=blue,citecolor=blue]{hyperref}
\voffset -.65 cm

%% *-----------------------------------------------------------------------------------------*

\category {1,8}
\begin{document}

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

%% Index macro(s): see the abstract samples and the instructions
%% Remove the %% to account for the index item(s)
%% \index{Item1}
%% \index{Item2}

The study of various planetary objects, including the modelling of Earth atmosphere, remains an active field of research  
and demonstrates how having access to accurate molecular line lists is of primary importance. 
In this poster, we propose a general recipe for the construction of future line lists for different families 
of semirigid and nonrigid molecules (including short-lived radicals) up to a dozen atoms as well as for small van der Waals (vdW) complexes for which the knowledge of intra- and intermolecular states is of great interest.  
Due to their constant progress, we deeply think that {\it ab initio} calculation will be inseparable from high-resolution spectroscopy in a near future, 
by providing complementary information to the ordinary effective perturbative models. To this end, we intend using existing quantum chemistry methods as efficiently as possible. 

$-$  In this poster, we will briefly explain how to gradually increase accuracy of the {\it ab initio}  surfaces 
from suitable corrections and basis-set extrapolations for applications requiring (or not) sub-percent accuracy for the line intensities. 
With the increase in the computer capabilities, it is now reasonable to obtain $\sim$ 0.1 cm$^{-1}$ of accuracy for the energy levels, and even less for the
pure {\it ab initio} transitions, before applying a refinement procedure. 

$-$ In parallel, we will show how the methodology we adopted these past few years, including efficient algorithms for solving 
the time-independent Schr\"odinger equation and mathematical tools designed to spectroscopists, will be of great help 
for constructing suitable tailor-made Hamiltonian (polyad) models adapted to the low, medium and high resolution.

 Among the molecules of planetary interest that could be potentially studied in short-, medium- and long-term, we can mention the medium-sized 
rigid and nonrigid systems H$_2$O$_2$, HONO, HOCO, HCOOH, HNO$_3$, CH$_3$CN, C$_2$H$_2$O, CH$_3$OH or CH$_3$NH$_2$ and larger 
systems as C$_5$H$_6$, C$_6$H$_6$ or C$_4$H$_4$O$_2$N$_2$.
  

A potential list of vdW molecules could include the water clusters (dimers: H$_2$O-HX, H$_2$O-O$_3$, H$_2$O-CO$_2$, H$_2$O-H$_2$O, trimers), (HF)$_3$ but also other species like CH$_4$-N$_2$ or CH$_4$-O$_2$. 
In  a general manner, nuclear motion calculations of vdW complexes beyond the rigid-monomer approximations will be considered.  

This work is supported by the french Agence Nationale de la Recherche (ANR TEMMEX, Grant No. 21-CE30-0053-01) and the Russian Scientific Foundation (RSF, No. 22-42-09022).
\end{document}
