Non-Fiction Books:

Solvation Methods - Theoretical Perspectives

Click to share your rating 0 ratings (0.0/5.0 average) Thanks for your vote!

Format:

Paperback / softback
$176.00
Available from supplier

The item is brand new and in-stock with one of our preferred suppliers. The item will ship from a Mighty Ape warehouse within the timeframe shown.

Usually ships in 3-4 weeks
Free Delivery with Primate
Join Now

Free 14 day free trial, cancel anytime.

Buy Now, Pay Later with:

4 payments of $44.00 with Afterpay Learn more

6 weekly interest-free payments of $29.33 with Laybuy Learn more

Availability

Delivering to:

Estimated arrival:

  • Around 13-25 June using International Courier

Description

This work consists of two closely related parts: theory development and coding of correlation effects in a model solvation potential and study of solvent effects on chemical reaction. The effective fragment potential-EFP method has been re-parameterized, using density functional theory-DFT. The DFT based EFP method includes short-range correlation. The new method has been implemented in the electronic structure code GAMESS.Formulas for the dynamic dipole polarizability, C6 dispersion coefficient and dispersion energy were derived and coded as a part of a treatment of the dispersion interactions in the general solvation model, EFP2. Results are in good agreement with experimental and theoretical data. The DFT based EFP method was used in the study of microsolvation effects on the SN2 substitution reaction. EFP1/DFT is found to reproduce QM results with high accuracy. Molecular structures and potential energy surfaces for IHI- - Arn (n=1-7) were studied using the MP2. Observed trends in the structural arrangement of the Ar atoms were explained through the analysis of the geometrical parameters and MP2 electrostatic potentials.
Release date NZ
October 6th, 2008
Audience
  • General (US: Trade)
Pages
176
Dimensions
152x229x10
ISBN-13
9783639076059
Product ID
2956092

Customer reviews

Nobody has reviewed this product yet. You could be the first!

Write a Review

Marketplace listings

There are no Marketplace listings available for this product currently.
Already own it? Create a free listing and pay just 9% commission when it sells!

Sell Yours Here

Help & options

Filed under...