Potential energy surfaces for Pt{sub 3} + H and Pd{sub 3} + H interactions

Journal Article · Thu Apr 16 04:00:00 EDT 1992 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100187a019· OSTI ID:437066

Dai, D; Balasubramanian, K ^[1]

---

1. Arizona State Univ., Tempe, AZ (United States)

We carry out complete active space multiconfiguration self-consistent-field (CAS-MCSCF) followed by multireference configuration interaction calculations (MRSDCI) which included up to 3.1 million configurations on Pt{sub 3} + H and Pd{sub 3} + H systems. Three low-lying electronic states were identified for Pd{sub 3} + H while for Pt{sub 3} + H four electronic states were found. Both Pd{sub 3}H and Pt{sub 3}H were found to form triangular-pyramid structures in which the hydrogen atom is at the apex. The {sup 2}A{sub 2} electronic state (C{sub 3v}) was found to be the lowest for both Pd{sub 3}H and Pt{sub 3}H. Spin-orbit effects were found to be significant for Pt{sub 3}H. The energy to separate the hydrogen atom from the trimers was found to be comparable to the corresponding energy for the dimers. Pd{sub 3}H was found to be fluxional in its ground state while in contrast Pt{sub 3}H is rigid. 33 refs., 2 figs., 6 tabs.

• Sponsoring Organization: USDOE
• DOE Contract Number: FG02-86ER13558
• OSTI ID: 437066
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 8 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
66 PHYSICS
CHEMICAL BONDS
CHEMICAL REACTIONS
ELECTRONIC STRUCTURE
HYDROGEN
PALLADIUM
PALLADIUM HYDRIDES
PLATINUM
PLATINUM HYDRIDES
POTENTIAL ENERGY
SELF-CONSISTENT FIELD
SOLID CLUSTERS