✦ LIBER ✦

A simple model of solvation within the molecular orbital theory

✍ Scribed by J.Oakey Noell; Keiji Morokuma

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 496 KB
Volume: 36
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)80281-8

No coin nor oath required. For personal study only.

✦ Synopsis

A simple model of salvation within the molecular orbital method is proposed whereby the efiect of solvent molecuies is simulated by the inclusion of fractional point charges at the solvent atomic centers. The method is applied to three salvation problems: the hydr;ltion of Li+ and F-nnd the solvztion effect on the interaction between NH3 and HF. The results of the tint two calculations indicate that the point charge model is capable of reliably predicting solvation energies. The ulculations for H3N--HF demonstrate that the hydration has a profound effect on the potential energy surface favoring a proton transfer structure tI~NtL+---F-.

📜 SIMILAR VOLUMES

Localized and delocalized molecular orbi

Localized and delocalized molecular orbitals within the model of single-orbital relaxation energies

✍ T. Ficker 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 386 KB

Ab IN:IO LCAO UO SCI' calcularions habe been pertormed on CO znd Nz Smgle-orbttal relaxtlon energy conu~butlons obtxncd by means of molecular orbttals wth Mierent locahzat~on character are compared Althou\_eh satisfactory agreement x%tth duectiy calculated relaxation enzrgx has been found m all cast

The implementation of density functional

The implementation of density functional theory within the polarizable continuum model for solvation

✍ Alessandro Fortunelli; Jacopo Tomasi 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 544 KB

The implementation of density functional theory within the polarizable continuum model for solvation is reported. Test calculations are performed on a set of representative compounds and the resulting free energies of hydration, dGhydrr are compared with experimental data and Hartree-Fock calculatio

PM3-SM3: A general parameterization for

PM3-SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model

✍ Christopher J. Cramer; Donald G. Truhlar 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 719 KB

Our recently proposed scheme for including aqueous solvation free energies in parameterized NDDO SCF models is extended to the Parameterized Model 3 semiempirical Hamiltonian. The solvation model takes accurate account of the hydrophobic effect for hydrocarbons, as well as electric polarization of t

The evolution of technology within a sim

The evolution of technology within a simple computer model

✍ W. Brian Arthur; Wolfgang Polak 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 270 KB

Calculation of angular dependence of pho

Calculation of angular dependence of photoemission for the Al(100) + O system using a simple molecular orbital cluster model

✍ R.P. Messmer; D.R. Salahub; J.W. Davenport 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 421 KB

The angular dependence of photoemission from oxygen chemisorbed on the ( 100) face of zhuninum b calculated using a molecular cluster model. The cluster contains five aluminum atoms with one oxygen atom located in the four-fold site; two Al-O distances are considered\_ The calculations employed the

A “classical” chemical interpretation of

A “classical” chemical interpretation of the solvation reaction by means of localized indo molecular orbitals (ionic solvation in formic acid V)

✍ Bernd M. Rode 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 294 KB

A chemical interpretation of the adiabatic reaction pathway for the formation of the (Li-HCOOH)+complex is given in terms of localized INDO molecular orbit&. Bonding and polarization effects in the solvation reaction are discussed. The localization procedure proves to be a valuable tool for the inte