Hyperpolarizabilities of some model hydrogen-bonded complexes: PM3 and ab initio studies

Journal of Molecular Structure

Volumn 928, Issue 1-3, 2009, Pages 121-124

  Latajka, Zdzisław ^a   Gajewski, Grzegorz ^a   Barnes, Austin J ^b   Xue, Dongfeng ^c   Ratajczak, Henryk ^a  

^a UNIVERSITY OF WROC AW   (Poland)

^b UNIVERSITY OF SALFORD   (United Kingdom)

^c DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Ab initio; Hydrogen bond; Hyperpolarizabilities; NLO; PM3

Indexed keywords

AB INITIO; AB INITIO METHOD; AB INITIO STUDY; BASIS SETS; FIRST HYPERPOLARIZABILITY; HYDROGEN BOND INTERACTION; HYDROGEN-BONDED COMPLEXES; HYPERPOLARIZABILITIES; NLO; PHENOL DERIVATIVES; PM3; POLARIZABILITY; TRIMETHYLAMINE;

AMINATION; BINDING SITES; HYDROGEN; HYDROGEN BONDS; PHENOLS;

COMPLEXATION;

EID: 67349162095     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.03.024     Document Type: Article

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