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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section02
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182. DIATH2: A Computer Aid for Studying the Quantum
Mechanics of the ChemicalBond
by Philip E. Stevenson, Department of Chemistry,
WorcesterPolytechnicInstitute,Worcester,
Massachusetts 01609
This routine was developed and is being offered as a
computer aid for use in augmenting the study of the
chemical bonding process.
With this routine it is possible for the quantum
chemistry teacher to add numerical results to his
classroom discussion of H2 and H2+. Using a remote
terminal connected to a time-sharing computer, he may
enter arbitrary values of the internuclear distance, R,
and 1s orbital exponent, z, and obtain the resulting
energies within seconds. He could enter the "book"
values of R and z or, with somewhat more expenditure of
time, search for their optimum values. He could assign
the construction of optimized dissociation curves as
homework.
FORTRAN IV (RCA 70/46)
Lines of Code: 318
Recommended Citation: P. E. Stevenson, QCPE 11, 182
(1971).
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