ATIRS package: A program suite for the rovibrational analysis of infrared spectra of asymmetric top molecules

Nowadays high-resolution infrared spectra can be recorded quite easily and therefore it has become important to assist the rovibrational analysis, especially the assignment step, that is still fraught with many problems in the presence of perturbation effects. In this article we provide a description of ATIRS, a complete software suite developed for assisting in the rotational investigation of vibrational bands of asymmetric top molecules. This package uses the Pickett's CALPGM suite for fitting transitions and predicting line positions and is composed by three stand-alone applications: (1) Visual Loomis-Wood for the assignment of spectral lines based on Loomis-Wood type diagrams; (2) Visual CALPGM, a new graphical interface to Pickett's programs SPFIT and SPCAT; (3) Visual Spectra Simulator for the simulation of spectra. The graphical interface to the CALPGM suite is developed for asymmetric rotors. The main feature of this application is to avoid the use of the parameter codes that are here replaced employing the well known parameter names or symbols. Highlighting the regular transition sequences, Visual Loomis-Wood assists in the assignment of the spectral lines. It visualizes the description of a transition and the assignment can be simply done by mouse-clicking on the diagram; moreover its display mode feature lets to check the experimental spectrum in which all the assigned lines together with their description are reported. Visual Spectra Simulator provides a simple and functionally application that, using the calculated frequencies and intensities given by SPCAT, simulates the high-resolution infrared spectrum and compare it to the experimental one. ATIRS, freely available to the spectroscopic community, is designed to be easy to use and presents a standard graphical interface; being based on the CALPGM package it can handle forbidden transitions and perturbations among many states. (C) 2007 Elsevier Inc. All rights reserved.