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|a 9814350478 (electronic bk.)
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|a 9789814350471 (electronic bk.)
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|a QA184.2
|b .A94 2012
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|a 530.1
|2 22
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|a Avery, John,
|d 1933-
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|a Symmetry-adapted basis sets :
|b automatic generation for problems in chemistry and physics /
|c John Scales Avery, Sten Rettrup, James Emil Avery.
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| 264 |
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|a Singapore ;
|a Hackensack, NJ :
|b World Scientific,
|c [2012]
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| 264 |
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|c ©2012
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| 300 |
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|a 1 online resource.
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|a text
|b txt
|2 rdacontent
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|a computer
|b c
|2 rdamedia
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|a online resource
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|2 rdacarrier
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|a Includes bibliographical references (pages 207-219) and index.
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|a 1. General considerations. 1.1 The need for symmetry-adapted basis functions. 1.2. Fundamental concepts. 1.3 Definition of invariant blocks. 1.4. Diagonalization of the invariant blocks. 1.5. Transformation of the large matrix to block-diagonal form. 1.6. Summary of the method -- 2. Examples from atomic physics. 2.1. The Hartree-Fock-Roothaan method for calculating atomic orbitals. 2.2. Automatic generation of symmetry-adapted configurations. 2.3. Russell-Saunders states. 2.4. Some illustrative examples. 2.5. The Slater-Condon rules. 2.6. Diagonalization of invariant blocks using the Slater-Condon rules -- 3. Examples from quantum chemistry. 3.1. The Hartree-Fock-Roothaan method applied to molecules. 3.2. Construction of invariant subsets. 3.3. The trigonal group C[symbol] the NH[symbol] molecule -- 4. Generalized sturmians applied to atoms. 4.1. Goscinskian configurations. 4.2. Relativistic corrections. 4.3. The large-Z approximation: restriction of the basis set to an R-block. 4.4. Electronic potential at the nucleus in the large-Z approximation. 4.5. Core ionization energies. 4.6. Advantages and disadvantages of Goscinskian configurations. 4.7. R-blocks, invariant subsets and invariant blocks. 4.8. Invariant subsets based on subshells; Classification according to M[symbol] and M[symbol]. 4.9. An atom surrounded by point charges -- 5. Molecular orbitals based on sturmians. 5.1. The one-electron secular equation. 5.2. Shibuya-Wulfman integrals and Sturmian overlap integrals evaluated in terms of hyperpherical harmonics. 5.3. Molecular calculations using the isoenergetic configurations. 5.4. Building T[symbol] and [symbol] from 1-electron components. 5.5. Interelectron repulsion integrals for molecular Sturmians from hyperspherical harmonics. 5.6. Many-center integrals treated by Gaussian expansions (Appendix E). 5.7. A pilot calculation. 5.8. Automatic generation of symmetry-adapted basis functions -- 6. An example from acoustics. 6.1. The Helmholtz equation for a non-uniform medium. 6.2. Homogeneous boundary conditions at the surface of a cube. 6.3. Spherical symmetry of v(x); nonseparability of the Helmholtz equation. 6.4. Diagonalization of invariant blocks -- 7. An example from heat conduction. 7.1. Inhomogeneous media . 7.2. A 1-dimensional example. 7.3. Heat conduction in a 3-dimensional inhomogeneous medium -- 8. Symmetry-adapted solutions by iteration. 8.1. Conservation of symmetry under Fourier transformation. 8.2. The operator [symbol] and its Green's function. 8.3. Conservation of symmetry under iteration of the Schrodinger equation. 8.4. Evaluation of the integrals. 8.5. Generation of symmetry-adapted basis functions by iteration. 8.6. A simple example. 8.7. An alternative expansion of the Green's function that applies to the Hamiltonian formulation of physics.
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| 500 |
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|a Electronic resource.
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| 650 |
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|a Algebras, Linear.
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| 650 |
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|a Symmetry (Physics)
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| 650 |
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|a Basis sets (Quantum mechanics)
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| 655 |
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|a Electronic books.
|2 local
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|a Rettrup, Sten.
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|a Avery, James.
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|a ebrary, Inc.
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| 776 |
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|c Original
|z 9789814350464
|z 981435046X
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| 856 |
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|u https://ebookcentral.proquest.com/lib/tamucs/detail.action?docID=846098
|y Connect to the full text of this electronic book
|t 0
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|a PDA YBP record
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|a MARS
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| 952 |
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|a Texas A&M University
|b College Station
|c Electronic Resources
|d Available Online
|t 0
|e QA184.2 .A94 2012
|h Library of Congress classification
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| 998 |
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|a QA184.2 .A94 2012
|t 0
|l Available Online
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