Semiempirical Methods of Electronic Structure Calculation: Part B: Applications by Gerald Segal 0000-00-00 00:00:00

eBook Best Deals & PDF Download Semiempirical Methods of Electronic Structure Calculation: Part B: Applications

by Gerald Segal
Book Views: 8
Semiempirical Methods of Electronic Structure Calculation: Part B: Applications by Gerald Segal
Author
Gerald Segal
Publisher
Springer
Date of release
Pages
308
ISBN
9781468425611
Binding
Paperback
Illustrations
Format
PDF, EPUB, MOBI, TXT, DOC
Rating
5
46
Verified safe to download
See available formats

Book review

If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether SlaterĀ­ type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.

Find and Download Book — Semiempirical Methods of Electronic Structure Calculation: Part B: Applications

Click one of share button to proceed download:
Choose server for download:
Download
Get It!
File size:8 mb
Estimated time:4 min
If not downloading or you getting an error:
  • Try another server.
  • Try to reload page — press F5 on keyboard.
  • Clear browser cache.
  • Clear browser cookies.
  • Try other browser.
  • If you still getting an error — please contact us and we will fix this error ASAP.
Sorry for inconvenience!
For authors or copyright holders
Amazon Affiliate

Go to Removal form

Leave a comment

Readers reviews