The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination

Journal of Chemical Physics

Volumn 126, Issue 2, 2007, Pages

  Viel, Alexandra ^a,b   Coutinho Neto, Maurício D ^c,d   Manthe, Uwe ^a,e  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UMR 6627 du CNRS   (France)

^c UNIVERSIDADE FEDERAL DO ABC   (Brazil)

^d FEDERAL UNIVERSITY OF PERNAMBUCO   (Brazil)

^e BIELEFELD UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TUNNELING; GROUND STATE; HYDROGEN; MONTE CARLO METHODS; POTENTIAL ENERGY;

BARRIER HEIGHTS; GROUND STATE ENERGY; MALONALDEHYDE; TUNNELING SPLITTING;

ALDEHYDES;

MALONALDEHYDE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON TRANSPORT; ENERGY TRANSFER; HYDROGEN BOND; MONTE CARLO METHOD; QUANTUM THEORY; STATISTICAL MODEL;

ALGORITHMS; COMPUTER SIMULATION; ELECTRON TRANSPORT; ENERGY TRANSFER; HYDROGEN BONDING; MALONDIALDEHYDE; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, STATISTICAL; MONTE CARLO METHOD; QUANTUM THEORY;

EID: 33846255774     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2406074     Document Type: Article

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