Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

Journal of Chemical Physics

Volumn 141, Issue 3, 2014, Pages

  Schröder, Markus ^a   Meyer, Hans Dieter ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM CHEMISTRY;

MALONALDEHYDE; METROPOLIS ALGORITHMS; MONTE-CARLO TECHNIQUES; QUANTUM-MECHANICAL CALCULATION; RELEVANT TERMS; TIME-DEPENDENT HARTREE METHOD; TUNNELING SPLITTINGS; VIBRATIONAL EXCITED STATE;

EXCITED STATES;

MALONALDEHYDE;

ALGORITHM; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIFFUSION; KINETICS; MONTE CARLO METHOD; QUANTUM THEORY; VIBRATION;

ALGORITHMS; DIFFUSION; KINETICS; MALONDIALDEHYDE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MONTE CARLO METHOD; QUANTUM THEORY; VIBRATION;

EID: 84904644413     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4890116     Document Type: Article

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