Ab initio HF and DFT calculations on an organic non-linear optical material

Structural Chemistry

Volumn 21, Issue 1, 2010, Pages 213-219

  Avcı, Davut ^a   Başoğlu, Adil ^a   Atalay, Yusuf ^a  

^a SAKARYA UNIVERSITY   (Turkey)

Author keywords

3 (1E) N ethylethanimidoyl 4 hydroxy 6 methyl 2H pyran 2 one; DFT; First hyperpolarizability; GIAO; HF; HOMO LUMO; IR spectra; Vibrational assignment

Indexed keywords

EID: 77949270251     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-009-9566-1     Document Type: Article

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