The singlet-triplet gap in trimethylenmethane and the ring-opening of methylenecyclopropane: A multireference Brillouin-Wigner coupled cluster study

Brabec  J; Pittner  J

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The singlet-triplet gap in trimethylenmethane and the ring-opening of methylenecyclopropane: A multireference Brillouin-Wigner coupled cluster study

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The singlet-triplet gap in trimethylenmethane and the ring-opening of methylenecyclopropane: A multireference Brillouin-Wigner coupled cluster study

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We performed an ab initio study of the singlet-triplet gap in trimethylenmethane (TMM) and of the ring-opening of methylenecyclopropane by the multireference BWCC method. Since the singlet states of TMM and intermediates between TMM and methylenecyclopropane have a strong multiconfigurational character, it is necessary to use a multireference method. The cc-pVDZ and cc-pVTZ basis sets were used. We compared our results with experiments, where available, and with previous calculations performed by MCSCF and spin-flip coupled-cluster-type methods.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第41期|11765-11769|共5页
作者
Brabec J; Pittner J;
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Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem & Electrochem, CR-18223 Prague 8, Czech Republic;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
SIZE-EXTENSIVITY CORRECTION; PERTURBATION-THEORY; CONFIGURATION-INTERACTION; EXCITATION-ENERGIES; CONNECTED TRIPLES; FULL INCLUSION; GROUND-STATES; MODEL-SPACE; TRIMETHYLENEMETHANE; EQUATION;

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机译：Multireference coupled cluster and multireference configuration interaction studies of the potential surfaces for deprotonation of NH+4
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机译：Examining fundamental and excitation gaps at the thermodynamic limit: A combined (QTP) DFT and coupled cluster study on trans-polyacetylene and polyacene
3. Cluster relations for multireference coupledhyphen;cluster theories: A model study [J] . K. Jankowski, J. Paldus, J. Wasilewski journal of chemical physics . 1991,第5期

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The singlet-triplet gap in trimethylenmethane and the ring-opening of methylenecyclopropane: A multireference Brillouin-Wigner coupled cluster study

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