volume 13, issue S332, P346-352 2017
DOI: 10.1017/s1743921317008110
View full text
|
|
Share
Victor S. Bonfim, Sergio Pilling

Abstract: AbstractIn this work, one intends to computationally simulate and investigate, via thermochemical calculations, how the chemical environment influences some molecular properties, such as IR spectra and absorption cross section, of individual species embedded in the solid phase employing the Polarized Continuum Model (PCM) approach. The trial molecules used here to check these effects are CO, CO2 and H2O. The solid phase (bulk ice) is simulated using different dielectric constant values representing different t…

expand abstract