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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Main Author: Hill, Frances Cull
Other Authors: Geological Sciences
Format: Others
Language:en
Published: Virginia Tech 2014
Subjects:
Online Access:http://hdl.handle.net/10919/39612
http://scholar.lib.vt.edu/theses/available/etd-10042006-143903/
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spelling 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
collection NDLTD
language en
format Others
sources NDLTD
topic Force constants
compressibilities
electron density distributions
LD5655.V856 1995.H554
spellingShingle 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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