A simple heuristic approach to estimate the thermochemistry of condensed-phase molecules based on the polarizable continuum model-Reference-Cited by-同舟云学术

A simple heuristic approach to estimate the thermochemistry of condensed-phase molecules based on the polarizable continuum model

Published:2019 Issue:35 Volume:21 Page:18920-18929
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Izato Yu-ichiro¹²³⁴^ORCID,Matsugi Akira⁵⁶⁴^ORCID,Koshi Mitsuo⁷⁸⁹⁴,Miyake Atsumi¹⁰²³⁴^ORCID

Affiliation:

1. Graduate School of Information and Environment Sciences

2. Yokohama National University

3. Yokohama

4. Japan

5. National Institute of Advanced Industrial Sciences and Technology

6. Ibaraki

7. Department of Chemical System Engineering

8. The University of Tokyo

9. Tokyo

10. Institute of Advanced Sciences

Abstract

A simple model based on a quantum chemical approach with polarizable continuum models (PCMs) to provide reasonable translational and rotational entropies for liquid phase molecules was developed.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03226F

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