The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study | Zendy

Ryan M. Olson | Zendy; Mark S. Gordon | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study

Author(s) -

Ryan M. Olson,

Mark S. Gordon

Publication year - 2006

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2176611

Subject(s) - coupled cluster , perturbation theory (quantum mechanics) , cluster (spacecraft) , physics , density functional theory , atomic physics , statistical physics , molecular physics , quantum mechanics , molecule , computer science , programming language

Full geometry optimizations using both singles and doubles coupled cluster theory with perturbative triple excitations, CCSD(T), and second order multi-reference perturbation theory, MRMP2, have been employed to predict the structure of Si9H12, a cluster commonly used in calculations to represent the Si(100) surface. Both levels of theory predict the structure of this cluster to be symmetric (not buckled), and no evidence for a buckled (asymmetric) structure is found at either level of theory.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research