Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM

Journal of Physical Chemistry A

Volumn 108, Issue 9, 2004, Pages 1629-1634

  Sato, Hirofumi ^a   Sakaki, Shigeyoshi ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLUTIONS;

ENERGY PARTITIONING ANALYSIS; SOLVATED MOLECULE;

ELECTRONIC STRUCTURE;

EID: 20444465167     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0374758     Document Type: Article

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26. -1 (thermal expansion coefficient), 71.81 dyn/cm (surface tension), 0.65 (thermal coefficient of log(thermal expansion coefficient)), 1.277 (cavity microscopic coefficient), and 1.385 Å (solvent radius). Repulsion and dispersion energies were computed with the empirical method of Floris and Tomasi using atom-atom interaction through the Lennard-Jones-type potential. The same parameters in the RISM-SCF computations were used. The solvent parameters are substituted by those of the water oxygen.
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