Erratum: ``Gaussian Wavefunctions for the 10‐Electron Systems. III. OH−, H2O, H3O+''
نویسندگان
چکیده
منابع مشابه
Optimization of classical nonpolarizable force fields for OH(-) and H3O(+).
We optimize force fields for H3O(+) and OH(-) that reproduce the experimental solvation free energies and the activities of H3O(+) Cl(-) and Na(+) OH(-) solutions up to concentrations of 1.5 mol/l. The force fields are optimized with respect to the partial charge on the hydrogen atoms and the Lennard-Jones parameters of the oxygen atoms. Remarkably, the partial charge on the hydrogen atom of th...
متن کاملTheoretical study on the difference of OH vibrational spectra between OH- (H2O)3 and OH- (H2O)4.
Theoretical simulations are performed for the vibrational spectra of selected isomers of OH(-)(H(2)O)(3) and OH(-)(H(2)O)(4) clusters to understand the origin of the difference in the experimental OH stretching fundamental spectra between these clusters reported by Robertson et al. [Science, 2003, 299, 1367]. Vibrational excitation energies and intensities are calculated by combining the adiaba...
متن کاملComment on "Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+".
Accurate experimental values for the free energies of hydration, or the free energies of solvation, of the H+, OH-, and H3O ions are of fundamental importance. By use of the most accurate value for the free energy of solvation of H+, the known value for the free energy of solvation of water, and the known values for the gas phase and aqueous phase deprotonation of water, the corresponding exper...
متن کامل[Al(H2O)6][Cr(OH)6Mo6O18]·10H2O
The title compound, [Al(H(2)O)(6)][Cr(OH)(6)Mo(6)O(18)]·10H(2)O, hexa-aqua-aluminium hexa-hydroxidoocta-deca-oxido-molybdo-chromate(III) deca-hydrate, crystallizes isotypically with its gallium analogue [Ga(H(2)O)(6)][Cr(OH)(6)Mo(6)O(18)].10H(2)O. In the structure of the title compound, both the [Al(H(2)O)(6)](3+) cation and the Anderson-type [Cr(OH)(6)Mo(6)O(18)](3-) anion lie on centres of in...
متن کاملGeneralized Wavefunctions for Correlated Quantum Oscillators III: Chaos, Irreversibility
In this third of a series of four articles, we continue the study of the representations of the dynamical transformations of systems of correlated quantized oscillators. By including generalized wave function solutions to Schrödinger’s equation (belonging to a rigged Hilbert space), and by considering the algebra of observables as a whole, the presence of Devaney chaos, hyperbolic quasi-invaria...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1967
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1840992