Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde

Journal of Chemical Physics

Volumn 130, Issue 5, 2009, Pages

  Hazra, Anirban ^a   Skone, Jonathan H ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; ATOMS; HYDROGEN; MOLECULES; PROGRAMMING THEORY; PROTONS;

AB INITIO APPROACHES; DOMINANT MODES; EXPERIMENTAL VALUES; HYDROGEN MOTIONS; MALONALDEHYDE; NUCLEAR-ELECTRONIC ORBITALS; POLYATOMIC MOLECULES; TUNNELING PROCESS; TUNNELING SPLITTING; TUNNELING SPLITTINGS; VIBRONIC COUPLINGS;

TUNNELING (EXCAVATION);

EID: 59949085124     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3068526     Document Type: Article

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