BSSE-free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer

International Journal of Quantum Chemistry

Volumn 106, Issue 14, 2006, Pages 2910-2919

  Asturiol, David ^a   Duran, Miquel ^a   Salvador, Pedro ^a   Torrent Sucarrat, Miquel ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Ab initio calculations; Basis set superposition error (BSSE); Chemical hamiltonian approach (CHA); Hardness; Potential energy surface (PES); Spurious stationary points

Indexed keywords

BOND STRENGTH (CHEMICAL); DIMERS; ERROR CORRECTION; HAMILTONIANS; MOLECULAR DYNAMICS; QUANTUM THEORY;

BASIS SET SUPERPOSITION ERROR (BSSE); CHEMICAL HAMILTONIAN APPROACH (CHA); HARDNESS PROFILES; HYDROGEN BOND EXCHANGE; HYDROGEN FLUORIDE DIMERS; POTENTIAL ENERGY SURFACE (PES); SPURIOUS STATIONARY POINTS;

HYDROGEN BONDS;

EID: 33750900556     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21116     Document Type: Conference Paper

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