Delano P. Chong

Professor Emeritus

Office: Wesbrook W128
Office Phone: (604) 822-5754

FAX: (604) 822-2847
Email: chong@chem.ubc.ca

Curriculum Vitae: B. S., Berkeley (1958); A.M., Harvard (G.B. Kistiakowsky, 1959); Ph.D., Harvard (G.B. Kistiakowsky, 1963); Postdoctoral, Oxford (J.W. Linnett, 1963-64) and Wisconsin (W. Byers Brown, 1964-65)

Theoretical: Quantum chemistry; molecular orbitals; configuration interaction; coupled pair methods; perturbation theory; energetics and properties; density functional methods; core-electron binding energies

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Research/Teaching Interests

The long-term objective of our research is to encourage stronger collaboration and interplay between experiment and theory. For our part on the theoretical side, our aim is to extend the frontiers of quantum chemical computations. On one hand, we would like to reduce the computing cost without sacrificing accuracy. On the other hand, we would like to take advantage of the rapid advances in both hardware and software in computer technology.

From 1974 to 1985, we have been very successful in computing vertical ionization potentials for outer-valence electrons as well as core-electron binding energies for small molecules. We have also thoroughly studied the semiempirical HAM/3 molecular orbital method.

From 1986 to 1991, we have been involved with the development of the modified coupled pair functional (CPF) method and its applications. We compared the performance of modified CPF with other theoretical methods for the computations of dipole moments of diatomic transition-metal hydrides, infrared intensity of ClO, hyperfine interaction parameters of the nitrogen atom and the OH radical, and the nuclear quadrupole coupling constants of HN₃ and CH₃N₃. Our future plans include the development of a multireference modified CPF method as an alternative to the average CPF method, which is often sensitive to the choice of the reference space.

Another area of recent interest is the calculations of theoretical intensities in electron momentum spectroscopy (EMS), especially in the aspects of basis set and electron correlation requirements, as well as in the models of the instrument resolution function.

Density functional (DF) theory offers an alternative approach to the study of electronic structure of molecules. In recent papers, we have shown that DF methods lead to reliable dipole moments, dipole moment derivatives, polarizabilities, hyperpolarizabilities, vertical ionization potentials, theoretical momentum profiles, as well as potential energy surfaces for the computation of vibrational-rotational energy levels. We plan to continue our exploration into DF methods, especially on core-electron binding energies.