Electronic structure modeling : connections between theory and software
by
Trindle, Carl., author.
Title
:
Electronic structure modeling : connections between theory and software
Author
:
Trindle, Carl., author.
ISBN
:
9780849384073
Physical Description
:
1 online resource (504 pages)
Contents
:
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.
Subject Term
:
Electronic structure -- Mathematical models.
Added Author
:
Shillady, Donald.
Electronic Access
:
| Library | Material Type | Item Barcode | Shelf Number | [[missing key: search.ChildField.HOLDING]] | Status |
|---|
| Online Library | E-Book | 540930-1001 | QC176.8 .E4 T75 2008 | | CRC E-Books |