Development of a three-dimensional ab initio potential energy surface for the He-Cl2(X) system and its application to solvation structures in the HenCl2 clusters

Journal of Theoretical and Computational Chemistry

Volumn 4, Issue 1, 2005, Pages 197-207

  Takayanagi, Toshiyuki ^a   Shiga, Motoyuki ^b   Taketsugu, Tetsuya ^c  

^a SAITAMA UNIVERSITY   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

^c OCHANOMIZU UNIVERSITY   (Japan)

Author keywords

He nCl2 structure; Path integral molecular dynamics; Van der Waals clusters

Indexed keywords

CHLORINE DERIVATIVE; HELIUM;

AB INITIO CALCULATION; CHEMICAL BOND; CHEMICAL MODIFICATION; CHEMICAL STRUCTURE; CONFERENCE PAPER; ELECTROCHEMISTRY; QUANTUM THEORY; SOLVATION; STRUCTURE ANALYSIS;

EID: 17644416734     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633605001295     Document Type: Conference Paper

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