Abstract
The chemical bonding state of sodium silicates was estimated by a DV-Xα cluster MO method and a population analysis. Cluster models were constructed from the silicate crystals, pure silica, sodium disilicate and sodium metasilicate. The MO calculations successfully reproduced the experimental observations in XPS valence band spectra and core-orbital energies. According to the overlap population, covalent character increased with increasing Na2O content, and it was also the case for Na ions. The exceptional change was found in bridging oxygen (BO), where anti-bonding overlap between Si and BO was clearly seen around the top of the occupied levels and its contribution increased with increasing Na2O content. Correlations between the experimental core-orbital energies and the theoretical electronic populations were also examined, where the best correlation was found in the case of using a total atomic population given by the sum of the net atomic population and the overlap population.
| Original language | English |
|---|---|
| Title of host publication | Advances in Quantum Chemistry |
| Pages | 187-198 |
| Number of pages | 12 |
| Volume | 42 |
| Publication status | Published - 2003 |
Publication series
| Name | Advances in Quantum Chemistry |
|---|---|
| Volume | 42 |
| ISSN (Print) | 00653276 |
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Keywords
- bonding state
- chemical shift
- DV-Xα
- silicate
- XPS
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Chemical bonding state of sodium silicates. / Nanba, Tokuro; Hagiwara, Tatsuya; Miura, Yoshinari.
Advances in Quantum Chemistry. Vol. 42 2003. p. 187-198 (Advances in Quantum Chemistry; Vol. 42).Research output: Chapter in Book/Report/Conference proceeding › Chapter
}
TY - CHAP
T1 - Chemical bonding state of sodium silicates
AU - Nanba, Tokuro
AU - Hagiwara, Tatsuya
AU - Miura, Yoshinari
PY - 2003
Y1 - 2003
N2 - The chemical bonding state of sodium silicates was estimated by a DV-Xα cluster MO method and a population analysis. Cluster models were constructed from the silicate crystals, pure silica, sodium disilicate and sodium metasilicate. The MO calculations successfully reproduced the experimental observations in XPS valence band spectra and core-orbital energies. According to the overlap population, covalent character increased with increasing Na2O content, and it was also the case for Na ions. The exceptional change was found in bridging oxygen (BO), where anti-bonding overlap between Si and BO was clearly seen around the top of the occupied levels and its contribution increased with increasing Na2O content. Correlations between the experimental core-orbital energies and the theoretical electronic populations were also examined, where the best correlation was found in the case of using a total atomic population given by the sum of the net atomic population and the overlap population.
AB - The chemical bonding state of sodium silicates was estimated by a DV-Xα cluster MO method and a population analysis. Cluster models were constructed from the silicate crystals, pure silica, sodium disilicate and sodium metasilicate. The MO calculations successfully reproduced the experimental observations in XPS valence band spectra and core-orbital energies. According to the overlap population, covalent character increased with increasing Na2O content, and it was also the case for Na ions. The exceptional change was found in bridging oxygen (BO), where anti-bonding overlap between Si and BO was clearly seen around the top of the occupied levels and its contribution increased with increasing Na2O content. Correlations between the experimental core-orbital energies and the theoretical electronic populations were also examined, where the best correlation was found in the case of using a total atomic population given by the sum of the net atomic population and the overlap population.
KW - bonding state
KW - chemical shift
KW - DV-Xα
KW - silicate
KW - XPS
UR - http://www.scopus.com/inward/record.url?scp=11044225793&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=11044225793&partnerID=8YFLogxK
M3 - Chapter
AN - SCOPUS:11044225793
SN - 012034842X
SN - 9780120348428
VL - 42
T3 - Advances in Quantum Chemistry
SP - 187
EP - 198
BT - Advances in Quantum Chemistry
ER -