Title of article :
Hyperpolarizabilities of strongly hydrogen-bonded molecular complexes: PM3 and ab initio studies
Author/Authors :
Latajka، نويسنده , , Zdzis?aw and Gajewski، نويسنده , , Grzegorz and Barnes، نويسنده , , Austin J. and Ratajczak، نويسنده , , Henryk، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2007
Abstract :
Polarizability and first hyperpolarizability values of the hydrogen-bonded complexes formed by nitrosubstituted phenols with pyridine and 4-aminopyridine have been calculated using PM3 and ab initio (STO-3G) methods. The effect of hydrogen bonding on these values is discussed.
Keywords :
PM3 , Ab initio , Hyperpolarizabilities , NLO , Hydrogen bond
Journal title :
Journal of Molecular Structure
Journal title :
Journal of Molecular Structure
