Bonding properties of coordinated polyhedra in molecules and crystals
Force constants and electron density distributions in coordination polyhedra in molecules and crystals are modeled using Hartree-Fock molecular orbital methods. Model bond-stretching force constants calculated for coordination polyhedra in a series of nitride, oxide and sulfide molecules are ~ 10-20...
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ndltd-VTETD-oai-vtechworks.lib.vt.edu-10919-396122021-04-24T05:40:04Z Bonding properties of coordinated polyhedra in molecules and crystals Hill, Frances Cull Geological Sciences Gibbs, Gerald V. Boisen, Monte B. Jr. Bloss, F. Donald Hochella, Michael F. Jr. Schug, John C. Force constants compressibilities electron density distributions LD5655.V856 1995.H554 Force constants and electron density distributions in coordination polyhedra in molecules and crystals are modeled using Hartree-Fock molecular orbital methods. Model bond-stretching force constants calculated for coordination polyhedra in a series of nitride, oxide and sulfide molecules are ~ 10-20% larger than obtained with spectroscopic methods. Well-developed correlations obtain between the force constants and minimum energy bond lengths, effective nuclear charges and polyhedral compressibilities of molecules and crystals. Model electron density distributions calculated for a large number of molecules with MOn (n = 1, 2,3,4 or 6) coordination polyhedra show that the MO bonds of a given type vary in a regular way with the value of the electron density at bond critical points, bonded radii and the curvatures of the electron density. The bonded interactions in the polyhedra are examined in terms of criteria set forth by Bader and Essen (1984) and Cremer and Kraka (1984). Ph. D. 2014-03-14T21:20:18Z 2014-03-14T21:20:18Z 1995-12-05 2006-10-04 2006-10-04 2006-10-04 Dissertation Text etd-10042006-143903 http://hdl.handle.net/10919/39612 http://scholar.lib.vt.edu/theses/available/etd-10042006-143903/ en OCLC# 34648523 LD5655.V856_1995.H554.pdf In Copyright http://rightsstatements.org/vocab/InC/1.0/ x, 98 leaves BTD application/pdf application/pdf Virginia Tech |
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Force constants compressibilities electron density distributions LD5655.V856 1995.H554 |
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Force constants compressibilities electron density distributions LD5655.V856 1995.H554 Hill, Frances Cull Bonding properties of coordinated polyhedra in molecules and crystals |
description |
Force constants and electron density distributions in coordination polyhedra in molecules and crystals are modeled using Hartree-Fock molecular orbital methods. Model bond-stretching force constants calculated for coordination polyhedra in a series of nitride, oxide and sulfide molecules are ~ 10-20% larger than obtained with spectroscopic methods. Well-developed correlations obtain between the force constants and minimum energy bond lengths, effective nuclear charges and polyhedral compressibilities of molecules and crystals. Model electron density distributions calculated for a large number of molecules with MOn (n = 1, 2,3,4 or 6) coordination polyhedra show that the MO bonds of a given type vary in a regular way with the value of the electron density at bond critical points, bonded radii and the curvatures of the electron density. The bonded interactions in the polyhedra are examined in terms of criteria set forth by Bader and Essen (1984) and Cremer and Kraka (1984). === Ph. D. |
author2 |
Geological Sciences |
author_facet |
Geological Sciences Hill, Frances Cull |
author |
Hill, Frances Cull |
author_sort |
Hill, Frances Cull |
title |
Bonding properties of coordinated polyhedra in molecules and crystals |
title_short |
Bonding properties of coordinated polyhedra in molecules and crystals |
title_full |
Bonding properties of coordinated polyhedra in molecules and crystals |
title_fullStr |
Bonding properties of coordinated polyhedra in molecules and crystals |
title_full_unstemmed |
Bonding properties of coordinated polyhedra in molecules and crystals |
title_sort |
bonding properties of coordinated polyhedra in molecules and crystals |
publisher |
Virginia Tech |
publishDate |
2014 |
url |
http://hdl.handle.net/10919/39612 http://scholar.lib.vt.edu/theses/available/etd-10042006-143903/ |
work_keys_str_mv |
AT hillfrancescull bondingpropertiesofcoordinatedpolyhedrainmoleculesandcrystals |
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1719399087526117376 |