Pitzer Inertias Octave Version

By Benjamin Cornejo1, Bryan M. Wong1

1. University of California, Riverside

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Abstract

This is a complete set of Octave codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 - 7413 (2006). The values outputted by I_Pitzer correspond to the Pitzer inertias depicted in Figure 1 (a-f) of the aforementioned publication.

Bio

Benjamin Cornejo is currently a student at the University of California, Riverside pursuing a degree in Chemical Engineering.

Prof. Bryan M. Wong is an assistant professor in the Department of Chemical & Environmental Engineering and Materials Science & Engineering Program at UC Riverside. He is listed in the Reviews in Computational Chemistry (Volume 27) as a researcher who "regularly publishes in journals that focus on computing at the molecular level." Prof. Wong received his Ph.D. in physical chemistry from the Massachusetts Institute of Technology (MIT) in 2007.

Publications

B. M. Wong, R. L. Thom, and R. W. Field, "Accurate Inertias for Large-Amplitude Motions: Improvements on Prevailing Approximations." Journal of Physical Chemistry A, 110, 7406 (2006).

Cite this work

Researchers should cite this work as follows:

  • Benjamin Cornejo; Bryan M. Wong (2015), "Pitzer Inertias Octave Version," http://nanohub.org/resources/22019.

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