Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

Journal of Chemical Physics

Volumn 128, Issue 22, 2008, Pages

  Wang, Yimin ^a   Braams, Bastiaan J ^a   Bowman, Joel M ^a   Carter, Stuart ^b   Tew, David P ^c  

^a EMORY UNIVERSITY   (United States)

^b UNIVERSITY OF READING   (United Kingdom)

^c UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; ATOMIC PHYSICS; ATOMS; BIOCONVERSION; CALCULATIONS; CURVE FITTING; EXCAVATION; GROUND STATE; MICROFLUIDICS; MODAL ANALYSIS; ONE DIMENSIONAL; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SURFACE MEASUREMENT; SURFACE POTENTIAL; SURFACE PROPERTIES; SURFACES; TELEMETERING SYSTEMS; TUNNELING (EXCAVATION);

(1 1 0) SURFACE; (2+1)-DIMENSIONAL; (T ,S)-SPLITTING; AB INITIO; ATOM TRANSFERS; CARTESIAN; CCSD(T); DIFFUSION MONTE CARLO (DMC) METHOD; ELECTRONIC ENERGIES; ENERGY SURFACES; GROUND STATE (GS); GROUND VIBRATIONAL STATES; H-ATOM TRANSFER; MALONALDEHYDE; ONE-DIMENSIONAL; POTENTIAL ENERGY SURFACE (PES); QUANTUM CALCULATIONS; SADDLE POINTS; TUNNELING SPLITTING; TUNNELING SPLITTINGS;

POTENTIAL ENERGY SURFACES;

EID: 45149125082     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2937732     Document Type: Article

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