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Computational quantum chemistry : an interactive guide to basis set theory

Author: Charles M Quinn
Publisher: San Diego, Calif. : Academic Press, ©2002.
Edition/Format:   Print book : CD for computer : Program   Computer File : EnglishView all editions and formats
Summary:
Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the  Read more...
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Genre/Form: CD-ROM
Material Type: Program, Internet resource
Document Type: Book, Computer File, Internet Resource
All Authors / Contributors: Charles M Quinn
ISBN: 0125696825 9780125696821 0125696833 9780125696838
OCLC Number: 49550567
Description: viii, 237 pages : color illustrations ; 25 cm + 1 CD-ROM (4 3/4 in.)
Details: System requirements: Microsoft Excel.
Contents: Essential atomic orbital theory --
Numerical integration --
Orthonormality --
The hydrogen atom : numerical solutions --
The helium atom and the self-consistent field --
One- and two-electron diatoms.
Responsibility: Charles M. Quinn.
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Abstract:

This textbook is an interactive learning tool in which the power of EXCEL spreadsheet technology is applied to make plain the fundamentals of basis set theory in atomic and molecular orbital  Read more...

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