Theoretical studies of molecular scattering phenomena by means of wave packets and fast Fourier transform techniques. Quantum finite temperature studies of molecule-surface energy transfer processes.

Representative Publications:

Quantum dissociation dynamics of H2 and D2 on a Ni13 cluster. Alvarez, Yazmin L.; Lopez, Gustavo E.; Cruz, Astrid J.. Dep. Chem., Univ. Puerto Rico, Mayaguez, P. R. Journal of Chemical Physics (1997), 107(5), 1420-1427.

Quantum dissociation dynamics of H2 on a Ni cluster. Padovani, Agnes; Lopez, Gustavo E.; Cruz, Astrid J.. Department Chemistry, University Puerto Rico Mayaguez, Mayaguez, P. R. Book of Abstracts, 211th ACS National Meeting, New Orleans, LA, March 24-28 (1996), CHED-414. Publisher: American Chemical Society, Washington, D. C.

The dynamics of matrix trapping. II. Simple spherical species trapped in an argon matrix. Cruz, Astrid J.; Lopez, Gustavo E. Dep. Chemistry, Univ. Puerto Rico Mayaguez, Mayaguez, P. R. Journal of Chemical Physics (1996), 104(11), 4301-8.

The dynamics of hydrogen dissociation on copper and nickel surfaces. Mixed quantum-classical studies with all degrees of freedom. Grueneich, Armin; Cruz, Astrid J.; Jackson, Bret. Dep. Chem., Univ. Massachusetts, Amherst, MA, USA. Journal of Chemical Physics (1993), 98(7), 5800-8.

Mixed quantum-classical studies of molecular hydrogen dissociation on metals: dependence upon molecular geometry and dimensionality. Cruz, Astrid J.; Jackson, Bret. Dep. CHem., Univ. Massachusetts, Amherst, MA, USA. J. Chem. Phys. (1991), 94(8), 5715-22.