Isotope effect on the zero point energy shift upon condensation

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The various isotope-dependent and independent atomic and molecular properties that pertain to the isotopic difference between the zero point energy (ZPE) shifts upon condensation were derived. The theoretical development of the change of the ZPE associated with the internal molecular vibrations, due to the condensation of the gaseous molecules, is presented on the basis of Wolfsberg's second-order perturbation treatment of the isotope-dependent London dispersion forces between liquid molecules. The isotope effect on the ZPE shift is related to the difference between the sums of the integrated intensities of the infrared absorption bands of the two gaseous isotopic molecules. The effective ... continued below

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Pages: 316

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Kornblum, Z.C. & Ishida, T. July 1, 1977.

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Description

The various isotope-dependent and independent atomic and molecular properties that pertain to the isotopic difference between the zero point energy (ZPE) shifts upon condensation were derived. The theoretical development of the change of the ZPE associated with the internal molecular vibrations, due to the condensation of the gaseous molecules, is presented on the basis of Wolfsberg's second-order perturbation treatment of the isotope-dependent London dispersion forces between liquid molecules. The isotope effect on the ZPE shift is related to the difference between the sums of the integrated intensities of the infrared absorption bands of the two gaseous isotopic molecules. The effective atomic charges are also calculated from available experimental infrared intensity data. The effects of isotopic substitutions of carbon-13 for carbon-12 and/or deuterium for protium, in ethylene, methane, and the fluorinated methanes, CH/sub 3/F, CH/sub 2/F/sub 2/, CHF/sub 3/, and CF/sub 4/, on the ZPE shift upon condensation are calculated. These results compare well with the Bigeleisen B-factors, which are experimentally obtained from vapor pressure measurements of the isotopic species. Each of the following molecular properties will tend to increase the isotopic difference between the ZPE shifts upon condensation: (1) large number of highly polar bonds, (2) high molecular weight, (3) non-polar (preferably) or massive molecule, (4) non-hydrogenous molecule, and (5) closely packed liquid molecules. These properties will result in stronger dispersion forces in the liquid phase between the lighter molecules than between the isotopically heavier molecules. 36 tables, 9 figures.

Physical Description

Pages: 316

Notes

Dep. NTIS, PC A14/MF A01.

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  • Other Information: Thesis. Submitted by Z.C. Kornblum

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  • Report No.: COO-3127-21
  • Grant Number: EY-76-S-02-3127
  • DOI: 10.2172/5279470 | External Link
  • Office of Scientific & Technical Information Report Number: 5279470
  • Archival Resource Key: ark:/67531/metadc1065694

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • July 1, 1977

Added to The UNT Digital Library

  • Feb. 4, 2018, 10:51 a.m.

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  • March 30, 2018, 12:24 p.m.

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Kornblum, Z.C. & Ishida, T. Isotope effect on the zero point energy shift upon condensation, report, July 1, 1977; United States. (digital.library.unt.edu/ark:/67531/metadc1065694/: accessed June 25, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.