Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks

Science China Chemistry

Volumn 57, Issue 1, 2014, Pages 147-155

  Liu, Tianhui ^a   Fu, Bina ^a   Zhang, Dong H ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

DFT calculations; neural networks; potential energy surface; six dimensional; wave packet

Indexed keywords

DFT CALCULATION; DISSOCIATION PROBABILITY; DISSOCIATIVE CHEMISORPTION; INTERACTION SYSTEMS; QUANTUM DYNAMICAL CALCULATIONS; ROVIBRATIONAL STATE; SIX-DIMENSIONAL; TIME-DEPENDENT WAVE PACKETS;

CHEMISORPTION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; NEURAL NETWORKS; POTENTIAL ENERGY SURFACES; WAVE PACKETS;

QUANTUM CHEMISTRY;

EID: 84891834388     PISSN: 16747291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-013-5005-7     Document Type: Article

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