This article presents the setup and implementation of a graphical user interface (VMS-Draw) for a virtual multifrequency spectrometer. Special attention is paid to ease of use, generality and robustness for a panel of spectroscopic techniques and quantum mechanical approaches. Depending on the kind of data to be analyzed, VMS-Draw produces different types of graphical representations, including two-dimensional or three-dimesional (3D) plots, bar charts, or heat maps. Among other integrated features, one may quote the convolution of stick spectra to obtain realistic line-shapes. It is also possible to analyze and visualize, together with the structure, the molecular orbitals and/or the vibrational motions of molecular systems thanks to 3D interactive tools. On these grounds, VMS-Draw could represent a useful additional tool for spectroscopic studies integrating measurements and computer simulations.
|Titolo:||Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool|
|Data di pubblicazione:||2015|
|Parole Chiave:||electronic spectroscopy; graphical user interface; vibrational spectroscopy; vibronic spectroscopy; virtual multifrequency spectrometer|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1002/jcc.23785|
|Appare nelle tipologie:||1.1 Articolo in rivista|