Publication: HCHO in a cold, quantum solvent: size and shape of its "bubbles" in (4)He droplets from stochastic simulations
Program
KU-Authors
KU Authors
Co-Authors
Marinetti, Fabio
Gianturco, Francesco A.
Publication Date
Language
Type
Embargo Status
Journal Title
Journal ISSN
Volume Title
Alternative Title
Abstract
The full interaction between formaldehyde and He-4 atoms has been obtained from a first-principle calculation of the forces at play. In order to describe the nanoscopic features of HCHO being solvated in a quantum liquid, further Monte Carlo calculations for the system HCHO@He-N with N up to 20 have been carried out. The energetics and structure of the systems, as N changes, are extensively analyzed, and the excluded volume ("bubble") created by the inner cage that surrounds the solvated molecule is described and discussed to provide molecular microsolvation details for the title system.
Source
Publisher
Amer Chemical Soc
Subject
Chemistry, Chemistry, physical and theoretical, Physics, Atoms, Molecular dynamics
Citation
Has Part
Source
Journal of Physical Chemistry A
Book Series Title
Edition
DOI
10.1021/jp1018857