TY - JOUR
T1 - Ab initio density functional theory applied to the structure and proton dynamics of clays
AU - Benco, Lubomir
AU - Tunega, Daniel
AU - Hafner, Juergen
AU - Lischka, Hans
N1 - DOI: 10.1016/S0009-2614(00)01412-3
Coden: CHPLB
Affiliations: Inst. Materialphysik Ctr. Compl. M., Univ. Wien, Sensengasse 8, A-1090, Wien, Austria; Institute of Inorganic Chemistry, Slovak Acad. Sci., Dubravska C., Bratislava, Slovakia; Inst. Theor. Chem. Molec. S., Univ. Wien, Wahringerstrasse 17, A., Wien, Austria
Adressen: Benco, L.; Inst. Materialphysik Ctr. Compl. M.; Univ. Wien, Sensengasse 8, A-1090 Wien, Austria; email: [email protected]
Source-File: TheoChemieScopus_iso.csv
Import aus Scopus: 2-s2.0-0001547478
Importdatum: 05.12.2006 16:13:42
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PY - 2001
Y1 - 2001
N2 - Ab initio molecular dynamics and total energy calculations are combined to determine the orientation of hydroxyl groups and to localize the components of the vibrational spectra of dickite. The inner hydroxyl and one inner-surface hydroxyl form a horizontally oriented pair producing high-frequency components in the region of the O-H stretching. Other two hydroxyls make interlayer contacts and produce two down-shifted stretching bands. Π2001 Elsevier Science B.V.
AB - Ab initio molecular dynamics and total energy calculations are combined to determine the orientation of hydroxyl groups and to localize the components of the vibrational spectra of dickite. The inner hydroxyl and one inner-surface hydroxyl form a horizontally oriented pair producing high-frequency components in the region of the O-H stretching. Other two hydroxyls make interlayer contacts and produce two down-shifted stretching bands. Π2001 Elsevier Science B.V.
U2 - 10.1016/S0009-2614(00)01412-3
DO - 10.1016/S0009-2614(00)01412-3
M3 - Article
SN - 0009-2614
VL - 333
SP - 479
EP - 484
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 6
ER -