Semiempirical QM/MM method for studying HCl adsorption on ice

International Journal of Quantum Chemistry

Volumn 96, Issue 6, 2004, Pages 607-614

  Bolton, Kim ^a,b  

^a UNIVERSITY OF BORÅS   (Sweden)

^b UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

HCl; Ice surfaces; Molecular dynamics; PM3; QM MM; Semiempirical; Stratosphere

Indexed keywords

ADSORPTION; BINDING ENERGY; COMPUTER SIMULATION; CRYSTAL DEFECTS; CRYSTALLINE MATERIALS; DISSOCIATION; EQUATIONS OF MOTION; HAMILTONIANS; HYDROCHLORIC ACID; ICE; MOLECULAR DYNAMICS; REACTION KINETICS;

CRYSTALLINE HEXAGON SITES; SYSTEM SPECIFIC PARAMETERS;

QUANTUM THEORY;

EID: 1342326407     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10743     Document Type: Article

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