Electronic structure modeling connections between theory and software için kapak resmi
Başlık:
Electronic structure modeling connections between theory and software
Yazar:
Trindle, Carl.
ISBN:
9780849384073
Yayın Bilgileri:
Boca Raton, Fla. : CRC Press, 2008.
Fiziksel Tanımlama:
504 p.
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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