Geometrical and vibrational DFT studies of HOBr·(H 2O)n clusters (n = 1-4)

Canadian Journal of Chemistry

Volumn 81, Issue 9, 2003, Pages 961-970

  Santos, Cristina Maria P ^a   Faria, Roberta B ^a   De Almeida, Wagner B ^b   Machuca Herrera, Juan O ^a   Machado, Sérgio P ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^b MG 31270 901   (Brazil)

Author keywords

Clusters; DFT; HOBr (H2O)n; Numerical basis

Indexed keywords

BINDING ENERGY; BIOTECHNOLOGY; DISCRETE FOURIER TRANSFORMS; HYDROGEN BONDS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS;

VIBRATIONAL SPECTRA;

HYDRATES;

BROMINE DERIVATIVE; HYDROGEN; OXYGEN;

ARTICLE; CHEMICAL STRUCTURE; GEOMETRY; HYDRATION; HYDROGEN BOND; MOLECULAR INTERACTION; SPECTROSCOPY; STRUCTURE ANALYSIS; THEORETICAL STUDY;

EID: 0242468932     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v03-101     Document Type: Article

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