✦ LIBER ✦

The validity of electrostatic predictions of the shapes of van der Waals dimers

✍ Scribed by Alistair P.L. Rendell; George B. Bacskay; Noel S. Hush

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 735 KB
Volume: 117
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80272-4

No coin nor oath required. For personal study only.

✦ Synopsis

The imeracwn energes or the van der Waals dlmcrs H20-HLO, Cl,-HF. CIF-HF and N20-HF have been calculaled for a range of geometries using ab mlrio SCF Echniques. The SCF bindmg energies have been decomposed into electrostatic. exchange. polarkation and charge-lransrer contributions and Lhe intermolecular angles optimised with respect LO various combmalions of the above componenrs. The efkcls of exchange, polarisalion and charge transfer on Ihe shape of a given dimer are round approximately LO cancel. so that in each ease a purely eleskostatic model is capable of prcdicling mrermolecular angles thaL agree well w-i131 those of a full SCF Lreatment_ as well as with experimenl These findings are consistent wth the proposals and earher calculations of Buckingham and Fowler

📜 SIMILAR VOLUMES

On the angular shape of van der Waals di

On the angular shape of van der Waals dimers of small polar molecules

✍ Valerio Magnasco; Camilla Costa; Giuseppe Figari 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 760 KB

Ab initio calculations on twenty van der Waals dimers of small polar molecules at the experimentally observed intermolecular separation R, using Hartree-Fock molecular moments, show that the minima in the electroslatic mteraction expanded up to R-" converges to angular structures which are close to

Thermodynamics of acetylene van der Waal

Thermodynamics of acetylene van der Waals dimerization

✍ A.J. Colussi; S.P. Sander; R.R. Friedl 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 638 KB

Integrated band intensities of the 620 cm-' absorption in (CrHZ)Z have been measured by FTIR spectroscopy at constant acetylene pressure between 198 and 273 K. These data, in conjunction with ab initio results for (C2H2)r, have been used for the statistical evaluation of the equilibrium constant K,(

Prediction of physicochemical properties

Prediction of physicochemical properties of organic molecules using van der Waals surface electrostatic potentials

✍ Chan Kyung Kim; Kyung A Lee; Kwan Hoon Hyun; Heung Jin Park; In Young Kwack; Cha 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 93 KB

## Abstract The generalized interaction properties function (GIPF) methodology developed by Politzer and coworkers, which calculated molecular surface electrostatic potential (MSESP) on a density envelope surface, was modified by calculating the MSESP on a much simpler van der Waals (vdW) surface o

Prediction of the critical volume from t

Prediction of the critical volume from the van der Waals volume

✍ H. S. Elbro; Aa. Fredenslund; P. Rasmussen 📂 Article 📅 1991 🏛 American Institute of Chemical Engineers 🌐 English ⚖ 123 KB

Cars spectra of van der waals complexes:

Cars spectra of van der waals complexes: The structure of the CO2 dimer

✍ G.A. Pubanz; M. Maroncelli; J.W. Nibler 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 400 KB

Modified van der Waals Equation for the

Modified van der Waals Equation for the Prediction of Multicomponent Isotherms

✍ Yizhou Zheng; Tingyue Gu 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 139 KB

A modified two-dimensional van der Waals equation model was proposed for the prediction of multicomponent gas-solid adsorption isotherms from corresponding single-component adsorption equilibrium data. The model was used to predict adsorption isotherms of CO-CO2 mixtures and CO2-N2 mixtures on Cu(I)