期刊
CHEMICAL PHYSICS LETTERS
卷 333, 期 6, 页码 479-484出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)01412-3
关键词
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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, (C) 2001 Elsevier Science B.V. All rights reserved.
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