Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
10-2008
Journal or Book Title
Journal of Physical Chemistry A
Volume
112
Issue
46
First Page
11873
Last Page
11884
DOI
10.1021/jp806029z
Abstract
The recently developed restricted open-shell, size extensive, left eigenstate, completely renormalized (CR), coupled-cluster (CC) singles (S), doubles (D), and noniterative triples (T) approach, termed CR-CC(2,3) and abbreviated in this paper as ROCCL, is compared with the unrestricted CCSD(T) [UCCSD(T)] and multireference second-order perturbation theory (MRMP2) methods to assess the accuracy of the calculated potential energy surfaces (PESs) of eight single bond-breaking reactions of open-shell species that consist of C, H, Si, and Cl; these types of reactions are interesting because they account for part of the gas-phase chemistry in the silicon carbide chemical vapor deposition. The full configuration interaction (FCI) and multireference configuration interaction with Davidson quadruples correction [MRCI(Q)] methods are used as benchmark methods to evaluate the accuracy of the ROCCL, UCCSD(T), and MRMP2 PESs. The ROCCL PESs are found to be in reasonable agreement with the corresponding FCI or MRCI(Q) PESs in the entire region R = 1−3Re for all of the studied bond-breaking reactions. The ROCCL PESs have smaller nonparallelity error (NPE) than the UCCSD(T) ones and are comparable to those obtained with MRMP2. Both the ROCCL and UCCSD(T) PESs have significantly smaller reaction energy errors (REE) than the MRMP2 ones. Finally, an efficient strategy is proposed to estimate the ROCCL/cc-pVTZ PESs using an additivity approximation for basis set effects and correlation corrections.
Copyright Owner
American Chemical Society
Copyright Date
2008
Language
en
File Format
application/pdf
Recommended Citation
Ge, Yingbin; Gordon, Mark S.; Piecuch, Piotr; Wloch, Marta; and Gour, Jeffrey R., "Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method" (2008). Chemistry Publications. 517.
https://lib.dr.iastate.edu/chem_pubs/517
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 112 (2008): 11873, doi:10.1021/jp806029z. Copyright 2008 American Chemical Society.