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A Polarizable Model for Ethylene Oxide

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Raymond D. Mountain*

Physical and Chemical Properties Division, Chemical Science and Technology Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380

J. Phys. Chem. B, 2005, 109 (27), pp 13352–13355

DOI: 10.1021/jp051379k

Publication Date (Web): June 18, 2005

Section:

Physical Organic Chemistry

Abstract

A series of interaction models for ethylene oxide are developed for use in molecular simulation of the thermal properties of both the gas and liquid phases. While it is possible to develop nonpolarizable models to accurately generate either the gas or liquid properties separately, it was not possible to do so using a single model for both phases. A polarizable, rigid all-atom model was developed that reproduces the temperature dependence of the second virial coefficient B(T) and the pressure of the liquid at ambient conditions. The model consists of Lennard-Jones and Coulomb interactions between intermolecular atomic sites plus a scalar polarizability located at the midpoint of the line joining the carbon sites. The electrostatic charges and the polarizability are set to match the experimentally determined dipole and quadrupole moments and the molecular polarizability.

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

Theoretical Investigation of the Reaction of Mn⁺ with Ethylene Oxide
Yuanyuan Li, Wenyue Guo, Lianming Zhao, Zhaochun Liu, Xiaoqing Lu, and Honghong Shan
The Journal of Physical Chemistry A2012 116 (1), 512-519
- Theoretical Investigation of the Reaction of Mn⁺ with Ethylene Oxide
  Yuanyuan Li, Wenyue Guo, Lianming Zhao, Zhaochun Liu, Xiaoqing Lu, and Honghong Shan
  The Journal of Physical Chemistry A2012 116 (1), 512-519
  The potential energy surfaces of Mn+ reaction with ethylene oxide in both the septet and quintet states are investigated at the B3LYP/DZVP level of theory. The reaction paths leading to the products of MnO+, MnO, MnCH2+, MnCH3, and MnH+ are described in ...
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History

Published In Issue July 14, 2005
Received March 16, 2005
Revised May 18, 2005

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Article

A Polarizable Model for Ethylene Oxide

Abstract

Citing Articles

Theoretical Investigation of the Reaction of Mn⁺ with Ethylene Oxide