MSSML: A Molecular Spectroscopic Simulations Markup Language for Rovibrational Studies

Abstract

Abstract. This work presents the development of an XML based language for the standardization of the information needed to build molecular rovibrational hamiltonians. This Molecular Spectroscopic Simulations Markup Language (MSSML) allows to collect and represent in a unified way the information obtained from electronic structure calculations performed in heterogeneous distributed systems, such as Internet-based Grids of computers. This standard language will permit the use of a web (Grid) services approach to automate the simulation of rovibrational spectra.