On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde

Journal of Molecular Structure: THEOCHEM

Volumn 680, Issue 1-3, 2004, Pages 117-120

  Zazza, Costantino ^a   Bencivenni, Luigi ^b   Grandi, Andrea ^a   Aschi, Massimiliano ^c  

^a Via dei Tizii 6b ^*  (Italy)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

^c UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

Density functional theory; Formaldehyde; Polarizable continuum model

Indexed keywords

ACETONE; FORMALDEHYDE; SOLVENT; WATER;

ANALYTIC METHOD; AQUEOUS SOLUTION; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ENERGY; EXCITATION; EXPERIMENT; HYBRID; LIQUID; MATHEMATICAL MODEL; MOLECULE; PARAMETER; PERFORMANCE; POLARIZABLE CONTINUUM MODEL; QUANTUM CHEMISTRY; SPECTROSCOPY; STRUCTURE ANALYSIS; TEMPERATURE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VACUUM;

EID: 4143060220     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.05.006     Document Type: Article

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