Theoretical estimates of the IR spectrum of water intercalated into kaolinite

International Journal of Quantum Chemistry

Volumn 109, Issue 3, 2009, Pages 594-604

  Campos, Renan Borsoi ^a   Wypych, Fernando ^a   Filho, Harley Paiva Martins ^a  

^a FEDERAL UNIVERSITY OF PARANÁ   (Brazil)

Author keywords

Ab initio and semiempirical calculations; Cluster models; Hydrogen bonds; Infrared spectra; Intercalation compounds

Indexed keywords

ATOMIC SPECTROSCOPY; BINDING SITES; CLAY MINERALS; COMPLEXATION; FUNCTIONS; HYDROGEN; INFRARED SPECTROSCOPY; INTERCALATION COMPOUNDS; KAOLINITE; MOLECULES; NUMERICAL ANALYSIS; SPECTRUM ANALYSIS; STRETCHING;

AB INITIO AND SEMIEMPIRICAL CALCULATIONS; ATOM CLUSTERS; CLUSTER MODELS; ENERGY GRADIENTS; INFRARED SPECTRA; INNER SURFACES; IR SPECTRUM; NUMERICAL DIFFERENTIATIONS; PHASE STATES; STRETCHING FREQUENCIES; WATER MOLECULES; WATER VIBRATIONS;

HYDROGEN BONDS;

EID: 58149233766     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21823     Document Type: Article

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