Reproducing deep tunneling splittings, resonances, and quantum frequencies in vibrational spectra from a handful of direct ab initio semiclassical trajectories

Journal of Physical Chemistry Letters

Volumn 4, Issue 20, 2013, Pages 3407-3412

  Conte, Riccardo ^a   Aspuru Guzik, Alán ^b   Ceotto, Michele ^c  

^a EMORY UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

^c UNIVERSITY OF MILAN   (Italy)

Author keywords

ab initio on the fly molecular dynamics; ammonia; deep resonant tunneling; MC TA SC IVR; quantum vibrational spectra; semiclassical dynamics

Indexed keywords

CLASSICAL TRAJECTORIES; MC-TA-SC-IVR; ON-THE-FLY; QUANTUM CALCULATION; QUANTUM MECHANICAL; SEMICLASSICAL APPROACHES; SEMICLASSICAL DYNAMICS; TUNNELING SPLITTINGS;

AMMONIA; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS; TRAJECTORIES; VIBRATIONAL SPECTRA;

CALCULATIONS;

EID: 84886023799     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz401603f     Document Type: Article

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