Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics

Journal of Physical Chemistry A

Volumn 115, Issue 23, 2011, Pages 5928-5935

  Lambrecht, Daniel S ^a   Clark, Gary N I ^b,c   Head Gordon, Teresa ^b,c   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b University of California   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONICITIES; FRANCK-CONDON ANALYSIS; PHOTOELECTRON SPECTRUM; QUASICLASSICAL MOLECULAR DYNAMICS; QUASICLASSICAL TRAJECTORIES; RED SHIFT; SIMULATED SPECTRA; VERTICAL DETACHMENT ENERGIES;

CYANIDES; DENSITY FUNCTIONAL THEORY; DOPPLER EFFECT; EXPERIMENTS; MOLECULAR DYNAMICS; PHOTOELECTRONS; PHOTONS; TRAJECTORIES;

PHOTOELECTRON SPECTROSCOPY;

ANION; CYANIDE; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; X RAY PHOTOELECTRON SPECTROSCOPY;

ANIONS; CYANIDES; MOLECULAR DYNAMICS SIMULATION; PHOTOELECTRON SPECTROSCOPY; QUANTUM THEORY; WATER;

EID: 79959971589     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp110334w     Document Type: Article

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38. We have also tested monitoring the kinetic energy within each normal mode as a function of simulation time, but encountered problems in the applicability to this system due to anharmonicity and large-amplitude motion.