Electronic structure modeling : connections between theory and software
tarafından
 
Trindle, Carl., author.

Başlık
Electronic structure modeling : connections between theory and software

Yazar
Trindle, Carl., author.

ISBN
9780849384073

Fiziksel Tanımlama
1 online resource (504 pages)

İçerik
One-dimensional quantum mechanics, a short review -- Matrices, representations, and electronic structure modeling -- Methods of approximation and the SCF method -- Gaussian lobe basis sets -- A very simple MO program -- Geometry optimization and vibrational frequencies by SCF -- Configuration interaction and potential curves -- Perturbation theory -- Highly accurate methods -- Modeling the Coulomb hole -- Density functional theory -- Calculation of nuclear magnetic resonance shielding/shifts -- The representation of electronically excited states -- Circular dichroism and optical rotatory dispersion.

Konu Terimleri
Electronic structure -- Mathematical models.

Yazar Ek Girişi
Shillady, Donald.

Elektronik Erişim
Click here to view.


KütüphaneMateryal TürüDemirbaş NumarasıYer Numarası[[missing key: search.ChildField.HOLDING]]Durumu/İade Tarihi
Çevrimiçi KütüphaneE-Kitap540930-1001QC176.8 .E4 T75 2008CRC E-Books