Using fixed-node diffusion Monte Carlo to investigate the effects of rotation-vibration coupling in highly fluxional asymmetric top molecules: Application to H2D+

Journal of Chemical Physics

Volumn 138, Issue 3, 2013, Pages

  Petit, Andrew S ^a   Wellen, Bethany A ^a   McCoy, Anne B ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMMETRIC TOP; DIFFUSION MONTE CARLO; DIFFUSION MONTE CARLO CALCULATIONS; LARGE AMPLITUDE; MODEL SYSTEM; NODAL SURFACE; ROTATIONAL CONSTANTS; ROTATIONAL EXCITATION; VARIATIONAL CALCULATION; VIBRATIONAL MOTIONS; ZERO-POINT;

EXCITED STATES; MOLECULES; MONTE CARLO METHODS; VARIATIONAL TECHNIQUES; WAVE FUNCTIONS;

DIFFUSION;

DEUTERIUM; HYDROGEN;

ARTICLE; CHEMISTRY; DIFFUSION; MONTE CARLO METHOD; ROTATION; VIBRATION;

DEUTERIUM; DIFFUSION; HYDROGEN; MONTE CARLO METHOD; ROTATION; VIBRATION;

MLCS; MLOWN;

EID: 84872770349     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4774318     Document Type: Article

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