|
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). |