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The Lowest-Energy Isomer Of C2si2h4 Is A Bridged Ring: Reinterpretation Of The Spectroscopic Data Based On Dft And Coupled-Cluster Calculations, Jesse J. Lutz, Larry W. Burggraf
The Lowest-Energy Isomer Of C2si2h4 Is A Bridged Ring: Reinterpretation Of The Spectroscopic Data Based On Dft And Coupled-Cluster Calculations, Jesse J. Lutz, Larry W. Burggraf
Faculty Publications
The lowest-energy isomer of C2Si2H4 is determined by high-accuracy ab initio calculations to be the bridged four-membered ring 1,2-didehydro-1,3-disilabicyclo[1.1.0]butane (1), contrary to prior theoretical and experimental studies favoring the three-member ring silylsilacyclopropenylidene (2). These and eight other low-lying minima on the potential energy surface are characterized and ordered by energy using the CCSD(T) method with complete basis set extrapolation, and the resulting benchmark-quality set of relative isomer energies is used to evaluate the performance of several comparatively inexpensive approaches based on many-body perturbation theory and density functional theory (DFT). Double-hybrid DFT methods are found to …
Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.
Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.
Faculty Publications
The accurate determination of the preferred Si12C12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC3 to Si12C12. It is found that post-MBPT(2) correlation energy plays a …