Quantitative Molecular Thermochemistry Based on Path Integrals

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The calculation of thermochemical data requires accurate molecular energies and heat capacities. Traditional methods rely upon the standard harmonic normal mode analysis to calculate the vibrational and rotational contributions. We utilize path integral Monte Carlo (PIMC) for going beyond the harmonic analysis, to calculate the vibrational and rotational contributions to ab initio energies. This is an application and extension of a method previously developed in our group.

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PDF-file: 31 pages; size: 0.2 Mbytes

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Glaesemann, K R & Fried, L E March 14, 2005.

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Description

The calculation of thermochemical data requires accurate molecular energies and heat capacities. Traditional methods rely upon the standard harmonic normal mode analysis to calculate the vibrational and rotational contributions. We utilize path integral Monte Carlo (PIMC) for going beyond the harmonic analysis, to calculate the vibrational and rotational contributions to ab initio energies. This is an application and extension of a method previously developed in our group.

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PDF-file: 31 pages; size: 0.2 Mbytes

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  • Journal Name: Journal of Chemical Physics; Journal Volume: 123; Journal Issue: 3

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  • Report No.: UCRL-JRNL-210598
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 862384
  • Archival Resource Key: ark:/67531/metadc793257

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Office of Scientific & Technical Information Technical Reports

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  • March 14, 2005

Added to The UNT Digital Library

  • Dec. 19, 2015, 7:14 p.m.

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  • Nov. 30, 2016, 7:12 p.m.

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Glaesemann, K R & Fried, L E. Quantitative Molecular Thermochemistry Based on Path Integrals, article, March 14, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc793257/: accessed October 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.