Can STO basis sets do a good job in evaluating molecular electromagnetic properties? II: Second hyperpolarizability of H2O, CH4 and NH3 according to the TDHF theory

Theoretical Chemistry Accounts

Volumn 112, Issue 3, 2004, Pages 135-140

  Lamanna, Ugo T ^a,b   Guidotti, Carla ^c   Durante, Nicola ^d   Arrighini, Giovanni P ^c   Bruzzone, Samantha ^c  

^a UNIVERSITY OF BARI   (Italy)

^b CNR   (Italy)

^c UNIVERSITY OF PISA   (Italy)

^d Ist per I Proc Chimico Fisici D   (Italy)

Author keywords

Hyperpolarizability; NLO molecular properties; STO basis set calculations; TDHF theory

Indexed keywords

AMMONIUM DERIVATIVE; METHANE; WATER;

AB INITIO CALCULATION; ARTICLE; ELECTROMAGNETIC FIELD; HYPERPOLARIZATION; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; MOLECULE; QUANTUM CHEMISTRY; THEORETICAL STUDY;

EID: 4143119024     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-004-0574-3     Document Type: Article

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