论文信息 - Adsorption of Water and Methanol on Silica Hydroxyls: Ab Initio Energy and Frequency Calculations

Adsorption of Water and Methanol on Silica Hydroxyls: Ab Initio Energy and Frequency Calculations

Two hypothetical mechanisms proposed in the literature for the coordination of H2O and CH3OH on the isolated silica OH group are reexamined by computations on the related molecular models at SCF, M...

[1] A. Hüttermann,et al. The Hydrogen Bond , 1940, Nature.

[2] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .

[3] Viktor Gutmann,et al. The Donor-Acceptor Approach to Molecular Interactions , 1978 .