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Computation of geometrical and electrostatic parameters for a cluster model of silica.

Authors
Collins-M; Demchuck-E; Holme-TA
Source
Abstr Pap - Am Chem Soc 2001 Aug; 222(Part 2):U209
NIOSHTIC No.
20033649
Abstract
Respiration of crystalline silica has long been recognized as a causative agent for silicosis, a form of pulmonary fibrosis. However, the exact etiology remains to be learned. As part of a larger study, silica is being considered from a computational perspective. Calculations of Si(OH)4' Si2O(OH)6' Si3O2 (OH)8', Si4O3(OH)10' Si5O4 (OH)12' and Si8O7 (OH)18 were performed with HF/6- 311+G(d,p), MP2/6-31G(d), and B3LYP/6-31G(d) methods. This poster will present structural and electronic parameters from these calculations.
Keywords
Pulmonary-disorders; Pulmonary-function; Pulmonary-system-disorders; Respiratory-hypersensitivity; Respiratory-irritants; Respiratory-system-disorders; Silicon-compounds; Silicosis; Mathematical-models; Models; Analytical-processes; Analytical-models; Analytical-chemistry
CODEN
ACSRAL
CAS No.
14808-60-7
Publication Date
20010801
Document Type
Abstract; Conference/Symposia Proceedings
Fiscal Year
2001
NTIS Accession No.
NTIS Price
ISSN
0065-7727
NIOSH Division
HELD
Source Name
Abstracts of Papers - American Chemical Society
State
WV
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