APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019;
Boston, Massachusetts
Session C32: Theory and Experiment for Complex Systems in Gas Phase (A)
2:30 PM–5:06 PM,
Monday, March 4, 2019
BCEC
Room: 204A
Sponsoring
Unit:
DCP
Chair: Cristina Puzzarini
Abstract: C32.00001 : Theory meets experiment in gas-phase spectroscopy: the VMS bridge
2:30 PM–3:06 PM
Abstract
Presenter:
Vincenzo Barone
(Scuola Normale Superiore)
Author:
Vincenzo Barone
(Scuola Normale Superiore)
The impressive advances in hardware developments, the availability of powerful graphical interfaces together with the set-up of effective and user-friendly software are leading to a new generation of virtual tools able to deal effectively with the complex systems and phenomena of current interest in the fields of molecular spectroscopy, chemistry (also astrochemistry) and biology. Moving from the presentation of theoretical results as a collection of numbers corresponding to models (often oversimplified) to the vis-à-vis comparison between “in silico” and “in vitro” spectral outcomes, possibly combined with 3D renderings and natural interfaces, should at last overcome the diffidence of experimentalists towards theoreticians and bridge the gap between experiment and theory. Among the available virtual instruments, we focus here on the multifrequency spectrometer (VMS) our group has been developing in the last few years (see, V. Barone, WIREs Comput Mol Sci 6, 86-110 (2016)), which allows a vis-à-vis comparison of experimental spectra with their simulated counterparts as well as the interpretation of the results in terms of the interplay among different well defined effects. The main building blocks of this tool are, apart from powerful 3D pre- and post-processing tools: (a) first-principle approaches based on composite schemes involving post-Hartree-Fock methods complemented by models based on the density functional theory for the proper description of stationary points and their local environment on the pertinent potential energy surfaces; (b) integrated perturbative/variational treatments for describing nuclear motions beyond the rigid rotor / harmonic oscillator level. In this presentation I will sketch the present status of VMS and the ongoing efforts toward increasing its range of application with special reference to different spectroscopies in the gas-phase. Some case studies will be selected to better illustrate the above concepts.