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The Global ETD Search service is a free service for researchers
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Networked Digital Library of Theses and Dissertations.
Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
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Showing 1 to 10 of 1179 (0.029 seconds)Spelling suggestions: "subject:"amolecule"" "subject:"1molecule""
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Study of the BH moleculeGagnon, Paul Joseph January 1970 (has links)
Antisymmetrized geminal product wavefunctions with several limited basis sets were calculated for the ground state of BH at R=2.329 atomic units. Extending these wavefunctions to include Kapuy's "one-electron transfer" configurations resulted in a lowering in energy of ~0.01 atomic units. In our case, this improvement accounts for more than 90% of that achieved by a full configuration-interaction wavefunction. A "contracted" double-zeta basis set yielded the best overall energy.
A 13-term, "split core", configuration-interaction wavefunction was developed and yielded an energy of -25.14769 atomic units. This wavefunction was then made to satisfy the virial theorem. Parr and White's method for one-point force constant calculation was applied to the scaled wavefunction with negative results.
A similar wavefunction was partially optimized at three internuclear distances followed by scaling with fixed R.Various parabolic models were used to fit the virial forces and energies corresponding to each R value. The force constants k(e) calculated from these models were usually very good and the effect of scaling was shown to be important. Parabolic expansions in 1/R gave better results than parabolas in R, compared to a quintic model and to experimental values. / Science, Faculty of / Chemistry, Department of / Graduate
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| 2 |
Molecular thermodynamics of nanoscale colloid-polymer mixures: chemical potentials and interaction forcesMarla, Krishna Tej. January 2004 (has links)
Thesis (Ph. D.)--Chemical Engineering, Georgia Institute of Technology, 2006. / Dr. J. Carson Meredith, Committee Chair ; Dr. Charles A. Eckert, Committee Member ; Dr. Clifford L. Henderson, Committee Member ; Dr. Rigoberto Hernandez, Committee Member ; Dr. Peter J. Ludovice, Committee Member. Vita. Includes bibliographical references.
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| 3 |
The quadrupole moment of dipolar molecules : field-gradient-induced birefringenceJenkins, D. M. January 1986 (has links)
No description available.
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Valence-Electron-Only Valence Bond calculations on the low lying states of Na-SDavis, M. J. January 1988 (has links)
No description available.
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| 5 |
An optical tweezers assay for the study of T7 RNA polymerase : observation of transcription initiation at the single-molecule levelSkinner, Gary Mark January 2001 (has links)
No description available.
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| 6 |
Development of a quadrupole ion trap mass spectrometer for the determination of stable isotope ratios : application to a space-flight opportunityBarber, Simeon James January 1999 (has links)
No description available.
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| 7 |
Electron spectroscopy of selected atmospheric molecules and hydrocarbonsDavies, Julia Ann January 1995 (has links)
No description available.
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| 8 |
High temperature photoelectron and chemielectron studies of some small molecules in the gas phaseFeher, M. January 1987 (has links)
No description available.
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| 9 |
PES studies of some short lived molecules in the gas phaseZamanpour Niavaran, Mohammad Hadi January 1989 (has links)
No description available.
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| 10 |
Ab initio studies of small molecules with potential relevance to the histamine H2̲ receptor and its ligandsCox, J. R. January 1987 (has links)
No description available.
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