Computational quantum chemistry (Record no. 82964)

MARC details
000 -LEADER
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

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