A comparative theoretical study of the C_2v and C_3v reaction of H₂ with a Pt₄ cluster

详细信息	查看全文 | 推荐本文 |

• 作者：Poulain ; E. ; Bení ; tez ; J.I. ; Castillo ; S. ; Bertin ; V. ; Cruz ; A.
• 关键词：Pt₄&ndash ; H₂ ; Cluster ; MR-CI ; Mö ; ller&ndash ; Plesset perturbational configuration interaction
• 刊名：Journal of Molecular Structure ; THEOCHEM
• 出版年：2004
• 期刊代码：63_01661280
• 类别：ch
• 出版时间：November 8, 2004
• 卷：709
• 期：1-3
• 页码：67-72
• 文件大小：187 K

摘要

The C_2v and C_3v interaction of a platinum pyramidal tetramer with the hydrogen molecule study was carried out by means of ab initio multiconfigurational self consistent field plus variational and multireference second-order Möller–Plesset perturbational configuration interaction (CIPSI) calculations, using relativistic effective core potentials. The Pt₄–H₂ interactions were studied for the possible approaches of H₂ in C_2v and C_3v symmetries. The lowest five electronic states X ³T₁, a ¹T₁, a ¹A₁, a ³A₁ and b ¹A₁ of the bare cluster were considered to study these interactions. In the C_2v case, the Pt₄ pyramid cluster in theirs lowest three electronic states X ³B₂ (X ³T₁), a ¹B₂ (a ¹T₁), a ¹A₁ (a ¹A₁) is able of capturing and breaking the hydrogen molecule, only by the C_2v H₂ edge-on perpendicular approach after surmounting theirs respective energy barriers.