The electronic structure of condensed molecular systems

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We have reviewed some of the basic properties of the electronic structure of condensed molecular systems. For the rare-gas solids, we concentrated our discussion on changes in the ground- and excited-state crystal-atomic wave functions as calculated with an approximate theoretical method. Compression of these wave functions leads to a softening of the equation of state at high densities, which seems to account for much of the total many-body effects. This compression is a true many-body effect and cannot be easily decomposable into a sum of 3-body and higher terms. We reviewed the electronic properties of four molecular systems, each manifesting ... continued below

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Pages: 21

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LeSar, R.A. January 1, 1988.

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We have reviewed some of the basic properties of the electronic structure of condensed molecular systems. For the rare-gas solids, we concentrated our discussion on changes in the ground- and excited-state crystal-atomic wave functions as calculated with an approximate theoretical method. Compression of these wave functions leads to a softening of the equation of state at high densities, which seems to account for much of the total many-body effects. This compression is a true many-body effect and cannot be easily decomposable into a sum of 3-body and higher terms. We reviewed the electronic properties of four molecular systems, each manifesting different behavior at high densities. Because of a general lack of theory of the electronic structure of molecular solids, we restricted ourselves to a descriptive account. Solid oxygen, for instance, seems to exhibit the beginnings of covalent bonding between the ..pi..* orbitals on adjacent molecules in its epsilon phase. It was a combination of optical-absorption data and infrared and Raman spectroscopy that led to these conclusions. Iodine is unique in that it becomes metallic as a molecular crystal at pressures easily obtainable experimentally. It is interesting that the x-ray data, which indicates a transition to a monatomic lattice at 21 GPa, and the Moessbauer spectra, which implies that molecular character is retained to 30 GPa, are in such disagreement. The next system discussed, solid acetylene, is a nice example of high-pressure polymerization and study of this system should shed light on the polymerization of more complicated systems. Finally, we briefly discussed the predicted dissociation of solid molecular nitrogen at high pressures. Here, theory has made a prediction and experiment has disproven it. Molecular systems show a diverse range of behavior in electronic structures at high pressures, from metallization to chemistry; theory is lagging. 68 refs., 10 figs.

Physical Description

Pages: 21

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NTIS, PC A03/MF A01; 1.

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  • NATO advanced study institute on simple molecular systems at very high densities, Les Houches, France, 29 Mar 1988

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  • Other: DE88007823
  • Report No.: LA-UR-88-1015
  • Report No.: CONF-880372-1
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 5100163
  • Archival Resource Key: ark:/67531/metadc1057465

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  • January 1, 1988

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  • Jan. 22, 2018, 7:23 a.m.

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  • Feb. 1, 2018, 7:05 p.m.

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LeSar, R.A. The electronic structure of condensed molecular systems, article, January 1, 1988; New Mexico. (digital.library.unt.edu/ark:/67531/metadc1057465/: accessed October 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.