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
:
| Kütüphane | Materyal Türü | Demirbaş Numarası | Yer Numarası | [[missing key: search.ChildField.HOLDING]] | Durumu/İade Tarihi |
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| Çevrimiçi Kütüphane | E-Kitap | 540930-1001 | QC176.8 .E4 T75 2008 | | CRC E-Books |