Publication:
HCHO in a cold, quantum solvent: size and shape of its "bubbles" in (4)He droplets from stochastic simulations

Placeholder

Departments

School / College / Institute

Program

KU Authors

Co-Authors

Marinetti, Fabio
Gianturco, Francesco A.

Publication Date

Language

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

item.page.datauri

Link

Rights

Copyrights Note

Endorsement

Review

Supplemented By

Referenced By

0

Views

0

Downloads

View PlumX Details