Theoretical study on Pd dimer and trimer interaction with the hydrogen molecule

✍ Scribed by S. Castillo; A. Cruz; V. Bertin; E. Poulain; J. S. Arellano; G. Del Angel

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 315 KB
• Volume: 62
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)62:1<29::aid-qua4>3.0.co;2-5

✦ Synopsis

The H interaction with the Pd dimer and trimer were studied using multiconfigurational 2

Ž

. self-consistent field MC-SCF calculations with the relativistic effective core potential Ž . RECP ; the correlation energy correction was included in the extended multireference Ž . configuration interaction MRCI , variational and perturbative to second order. Here, we considered the Pd first six states: 3 ⌺ q , 1 ⌺ q , 3 ⌸ , 3 ⌬ , 1 ⌺ q , and 3 ⌺ q . For them, the four 2 u g g xy u g geometrical approaches included were the side-on H toward Pd , for the hydrogen 2 2 molecule in and out the Pd dimer plane; the perpendicular end-on H toward Pd ; and 2 2

the perpendicular end-on Pd to H . The Pd ground state is 3 ⌺ q , which only captures

H in the C end-on approach, softly relaxing the H-H bond. The closed-shell 1 ⌺ q 2 2 v g ( )