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Electronic structure modeling : connections between theory and software için kapak resmi
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.
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Arıyor...
E-Kitap 540930-1001 QC176.8 .E4 T75 2008
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