Computational quantum chemistry (Record no. 82964)
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000 -LEADER | |
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fixed length control field | 04264nam a22003494a 4500 |
001 - CONTROL NUMBER | |
control field | 0000093809 |
005 - DATE AND TIME OF LATEST TRANSACTION | |
control field | 20171002054823.0 |
006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS | |
fixed length control field | m u |
007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
fixed length control field | cr cn||||||||| |
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
fixed length control field | 010521s2002 caua sb 001 0 eng |
010 ## - LIBRARY OF CONGRESS CONTROL NUMBER | |
Canceled/invalid LC control number | 2001091370 |
020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
Canceled/invalid ISBN | 0125696825 (w/CD-ROM component : acid-free paper) |
020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
Canceled/invalid ISBN | 0125696833 (printed on CD) |
035 ## - SYSTEM CONTROL NUMBER | |
System control number | (CaPaEBR)ebr10186331 |
035 ## - SYSTEM CONTROL NUMBER | |
System control number | (OCoLC)648303090 |
040 ## - CATALOGING SOURCE | |
Original cataloging agency | CaPaEBR |
Transcribing agency | CaPaEBR |
050 14 - LIBRARY OF CONGRESS CALL NUMBER | |
Classification number | QD462.6.D38 |
Item number | Q35 2002eb |
082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
Classification number | 541.2/8/0285 |
Edition number | 21 |
100 1# - MAIN ENTRY--PERSONAL NAME | |
Personal name | Quinn, Charles M. |
245 10 - TITLE STATEMENT | |
Title | Computational quantum chemistry |
Medium | [electronic resource] : |
Remainder of title | an interactive guide to basis set theory / |
Statement of responsibility, etc. | Charles M. Quinn. |
260 ## - PUBLICATION, DISTRIBUTION, ETC. | |
Place of publication, distribution, etc. | San Diego, Calif. : |
Name of publisher, distributor, etc. | Academic Press, |
Date of publication, distribution, etc. | c2002. |
300 ## - PHYSICAL DESCRIPTION | |
Extent | viii, 237 p. : |
Other physical details | col. ill. |
504 ## - BIBLIOGRAPHY, ETC. NOTE | |
Bibliography, etc. note | Includes bibliographical references (p. [229]-230) and index. |
505 8# - FORMATTED CONTENTS NOTE | |
Formatted contents note | Machine generated contents note: 1 Essential atomic orbital theory -- 11 Atomic orbitals for the hydrogen atom -- 12 Radial distribution functions for the hydrogen atom -- 13 Radial wave functions for many-electron atoms -- 14 Slater-type orbitals -- 15 Gaussian-type functions-the Isto-3g) minimal basis set -- 16 isto-ng) basis sets -- 17 Scaling factors -- 18 The (4s/2s) basis set, polarization and scaling factors for molecular -- environments -- 19 Gaussian-lobe and other Gaussian basis sets -- 2 Numerical integration -- 21 Numerical integration -- 22 Application of Simpson's rule to calculate a normalization integral -- 23 Calculations of normalization constants over the angular coordinates -- 24 Numerical integration in a cylindrical volume: diatomic and linear -- molecular geometries -- 25 Calculation of the overlap integral between Is orbitals in a Gaussian -- basis -- 26 Designing Gaussian basis sets to model Slater orbitals -- 3 Orthonormality -- 31 Orthonormality in Slater orbital and basis set theory -- 32 Orthonormality and Slater orbitals -- 33 Orthonormality and Gaussian orbitals -- 34 Orthonormality and double-zeta Slater orbitals -- 35 Orthonormality and split-basis or double-zeta Gaussian basis sets -- 36 The Jacobi transformation, diagonalization of a symmetric matrix and -- canonical orthogonalization -- 37 The S-1/2 'trick' -- 38 Symmetric orthonormalization -- 4 The hydrogen atom -numerical solutions -- 41 Eigenvalue calculations for hydrogen based on analytical functions -- 42 Calculations using Slater orbitals -- 43 Calculations with Gaussian functions -- 44 Calculations with split-basis [split-valence] sets -- 45 Review of results for the ls and 2s orbital energies in hydrogen -- 5 The helium atom and the self-consistent field -- 51 Hartree's analysis of the helium atom problem -- 52 Calculations with modified hydrogen atom wave functions -- 53 The Hall-Roothaan equations, the orbital approximation and -- the modem Hartree-Fock self-consistent field method -- 54 Calculations using Slater DZ functions -- 55 Gaussian basis set calculations for the helium atom-two-electron -- integrals over Gaussian basis functions -- 56 A HFS-SCF calculation with split-basis 14-31) for helium -- 57 Helium, singlet and triplet excited states, electron spin and the role -- of the Exchange integral -- 6 One- and two-electron diatoms -- 61 Calculations using hydrogen Is orbitals -- 62 Sto-3g calculations for H2+ -- 63 Calculations using Gaussian basis sets with the exact evaluation of -- integrals using Fourier transforms -- 64 Calculations involving the two-electron terms; the Isto-3g) -- HF-SCF results for dihydrogen -- 65 The standard form for the results of HFS-SCF calculations -- 66 The Isto-3g) HFS-SCF calculation for HeH+ -- 67 Polarization functions, Gaussian lobes and higher-order Gaussian -- basis sets -- 68 Epilogue. |
533 ## - REPRODUCTION NOTE | |
Type of reproduction | Electronic reproduction. |
Place of reproduction | Palo Alto, Calif. : |
Agency responsible for reproduction | ebrary, |
Date of reproduction | 2013. |
Note about reproduction | Available via World Wide Web. |
-- | Access may be limited to ebrary affiliated libraries. |
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
Topical term or geographic name entry element | Quantum chemistry |
General subdivision | Data processing. |
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
Topical term or geographic name entry element | Gaussian basis sets (Quantum mechanics) |
655 #7 - INDEX TERM--GENRE/FORM | |
Genre/form data or focus term | Electronic books. |
Source of term | local |
710 2# - ADDED ENTRY--CORPORATE NAME | |
Corporate name or jurisdiction name as entry element | ebrary, Inc. |
856 40 - ELECTRONIC LOCATION AND ACCESS | |
Uniform Resource Identifier | <a href="http://site.ebrary.com/lib/daystar/Doc?id=10186331">http://site.ebrary.com/lib/daystar/Doc?id=10186331</a> |
Public note | An electronic book accessible through the World Wide Web; click to view |
908 ## - PUT COMMAND PARAMETER (RLIN) | |
Put command parameter | 170314 |
942 00 - ADDED ENTRY ELEMENTS (KOHA) | |
Koha item type | Electronic Book |
No items available.