%%
%% 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{WEAKLY-BOUND CLUSTERS OF ATMOSPHERIC MOLECULES: THEORY AND EXPERIMENT}

%% 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{\underline{\FirstName N. \LastName MOAZZEN-AHMADI},
\FirstName A.J. \LastName BARCLAY}
\address{Department of Physics and Astronomy, University of Calgary, 2500 University Drive North West, Calgary, Alberta T2N 1N4, Canada}

%% 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 A. \LastName PIETROPOLLI CHARMET}
\address{Dipartimento di Scienze Molecolari e Nanosistemi, Universit$\grave{a}$  C$\acute{a}$ Foscari Venezia, Via Torino 155, I-30172, Mestre, Venezia, Italy}
%%
\author{\FirstName A.R.W. \LastName MCKELLAR}
\address{National Research Council of Canada, Ottawa, Ontario K1A 0R6, Canada}
%%

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

%% 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 {11,3}
\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}

%% Place the body of your abstract below.
Over the past decade, our group has conducted systematic investigations of infrared spectra of weakly bound dimers and larger clusters. 
The aim is to provide spectroscopic or dynamical observables against which high-accuracy potential energy surfaces (PESs) can be tested. 
As well, results on larger clusters give insight into non-additive interactions, nucleation and condensation dynamics. 
The fully tested PESs have wide applicability across a broader spectrum of disciplines including astrophysics, atmospheric chemistry, material sciences, and biology.

To reduce the level of complexity, we have chosen systems which are both experimentally convenient and theoretically tractable, concentrating on clusters formed from CO, 
N$_2$, CO$_2$, N$_2$O, OCS, CS$_2$, C$_2$H$_2$, water and rare gases. Except for those containing water, these are among the simplest systems and have a minimum number of structural 
parameters, essentially limited to the relative orientation of the monomers because monomer geometries are often unchanged upon complexation. 

Although fully dimensional fully coupled PESs for binary complexes are now becoming more common, high level calculations on larger clusters are still scarce due to computational challenges which rise quickly with increasing cluster size. To aid our spectroscopic observations we have adopted two different strategies. First, for clusters composed of linear monomers, we perform structural cluster calculations using pair-wise additive terms from fits to ab initio PESs or from relatively simple empirical models and ignore non-additive effects. Using such structural calculations we have been able to assign rotationally resolved IR bands for medium size clusters such as (CO$_2$)$_n$ , $n = 6-13$ and CO$_2$-Ar$_n$, $n = 3-17$. The second strategy involves exhaustive configurational sampling, followed by a multi-step composite approach relying on quantum calculations at increasing levels of theory where the relevant structures are refined by using double-hybrid DFT and/or CCSD(T) methods. An example of implementation of this strategy is CO-(water)$_n$, $n=1-4$.


\end{document}
