BAC-G2 Predictions of Thermochemistry for Gas-Phase Aluminum Compounds

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Description

A self-consistent set of thermochemical data for 55 molecules in the Al-H-C-O-F-Cl system are obtained from ab initio quantum-chemistry calculations using the BAC-G2 method. Calculations were performed for both stable and radical species. Good agreement is found between the calculations and experimental heats of formation in most cases where data are available for comparison. Electronic energies, molecular geometries, moments of inertia, and vibrational frequencies are provided in the Supporting Information, as are polynomial fits of the thermodynamic data (heat of formation, entropy, and heat capacity) over the 300--3000 K temperature range.

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66 pages

Creation Information

Allendorf, Mark D. October 2001.

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This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 15 times . More information about this report can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM (United States)
    Place of Publication: Albuquerque, New Mexico
  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Livermore, CA (United States)
    Place of Publication: Livermore, California

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Description

A self-consistent set of thermochemical data for 55 molecules in the Al-H-C-O-F-Cl system are obtained from ab initio quantum-chemistry calculations using the BAC-G2 method. Calculations were performed for both stable and radical species. Good agreement is found between the calculations and experimental heats of formation in most cases where data are available for comparison. Electronic energies, molecular geometries, moments of inertia, and vibrational frequencies are provided in the Supporting Information, as are polynomial fits of the thermodynamic data (heat of formation, entropy, and heat capacity) over the 300--3000 K temperature range.

Physical Description

66 pages

Source

  • Other Information: PBD: 1 Oct 2001

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  • Report No.: SAND2001-8524
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/791321 | External Link
  • Office of Scientific & Technical Information Report Number: 791321
  • Archival Resource Key: ark:/67531/metadc734678

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Creation Date

  • October 2001

Added to The UNT Digital Library

  • Oct. 19, 2015, 7:39 p.m.

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  • March 30, 2016, 4:58 p.m.

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Citations, Rights, Re-Use

Allendorf, Mark D. BAC-G2 Predictions of Thermochemistry for Gas-Phase Aluminum Compounds, report, October 2001; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc734678/: accessed August 16, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.