A multiconfiguration self-consistent field/molecular dynamics study of the (n→π*)1 transition of carbonyl compounds in liquid water

Journal of Chemical Physics

Volumn 113, Issue 15, 2000, Pages 6308-6315

  Martin M E ^a   Sanchez M L ^a   Olivares Del Valle, F J ^a   Aguilar, M A ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; APPROXIMATION THEORY; COMPUTER SIMULATION; FORMALDEHYDE; GROUND STATE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PARTIAL DIFFERENTIAL EQUATIONS; PERMITTIVITY; QUANTUM THEORY; WATER;

ACETALDEHYDE; CARBONYL COMPOUNDS; LIQUID WATER; MEAN FIELD APPROXIMATION; MULTICONFIGURATIONAL SELF CONSISTENT FIELD; SCHRODINGER EQUATION; SOFTWARE PACKAGE CHELP; SOFTWARE PACKAGE GAMESS; SOFTWARE PACKAGE GAUSSIAN94; SOLVATOCHROMIC SHIFTS;

ELECTRON TRANSITIONS;

EID: 0343391071     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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