Semiempirical Methods of Electronic Structure Calculation: Part B: Applications
Gerald Segal
Dis 2012 · Modern Theoretical Chemistry Aklat 8 · Springer Science & Business Media
E-book
308
Mga Page
reportHindi na-verify ang mga rating at review Matuto Pa
Tungkol sa ebook na ito
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 Slater 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.
I-rate ang e-book na ito
Ipalaam sa amin ang iyong opinyon.
Impormasyon sa pagbabasa
Mga smartphone at tablet
I-install ang Google Play Books app para sa Android at iPad/iPhone. Awtomatiko itong nagsi-sync sa account mo at nagbibigay-daan sa iyong magbasa online o offline nasaan ka man.
Mga laptop at computer
Maaari kang makinig sa mga audiobook na binili sa Google Play gamit ang web browser ng iyong computer.
Mga eReader at iba pang mga device
Para magbasa tungkol sa mga e-ink device gaya ng mga Kobo eReader, kakailanganin mong mag-download ng file at ilipat ito sa iyong device. Sundin ang mga detalyadong tagubilin sa Help Center para mailipat ang mga file sa mga sinusuportahang eReader.
