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Self-Consistent Field Calculations on Atoms Using Excel

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Gary G. Hoffman

Department of Chemistry and Biochemistry, Elizabethtown College, Elizabethtown, PA 17022

J. Chem. Educ., 2005, 82 (9), p 1418

DOI: 10.1021/ed082p1418

Publication Date (Web): September 1, 2005

Section:

History, Education, and Documentation

Abstract

This article is aimed at teachers of physical chemistry. An Excel spreadsheet is described that allows the student to perform self-consistent field calculations on the helium atom with relatively little effort, relegating to the spreadsheet program the complications associated with the numerical techniques needed for this task. At the same time, the student is directly involved in the calculations. This allows the student to see how the computation progresses and how the several parameters influence the computation. The spreadsheet can readily be extended to use more complicated techniques and to analyze larger and more complex atoms.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Feature):

Advanced Chemistry Classroom and Laboratory

Keywords (Pedagogy):

Textbooks / Reference Books

Keywords (Subject):

Atomic Properties / Structure

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Citing Articles

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This article has been cited by 2 ACS Journal articles (2 most recent appear below).

Self-Consistent Field Calculations Spreadsheet
Gary G. Hoffman
Journal of Chemical Education2005 82 (9), 1423
- Self-Consistent Field Calculations Spreadsheet
  Gary G. Hoffman
  Journal of Chemical Education2005 82 (9), 1423
  A Self-Consistent Field Calculations Spreadsheet can help your students understand the self-consistent field (SCF) procedure, typically presented in an undergraduate physical chemistry course. The spreadsheet helps students easily perform SCF calculations ...
  Abstract | Hi-Res PDF | PDF w/ Links
More Interactive Spreadsheets in JCE WebWare
Edward W. Fedosky , William F. Coleman
Journal of Chemical Education2005 82 (9), 1423
- More Interactive Spreadsheets in JCE WebWare
  Edward W. Fedosky , William F. Coleman
  Journal of Chemical Education2005 82 (9), 1423
  Another interactive spreadsheet, "Self-Consistent Field Calculations Spreadsheet," has been added to the peer-reviewed collection of JCE WebWare.
  Abstract | Hi-Res PDF | PDF w/ Links