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A multireference coupled-cluster potential energy surface of diazomethane, CH.sub.2./sub.N.sub.2./sub
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SYSNO ASEP 0025815 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title A multireference coupled-cluster potential energy surface of diazomethane, CH2N2./sub Title Povrch potenciální energie diazomethanu CH2N2 multireferenční metodou spřažených klastrů (Coupled Clusters) Author(s) Kerkines, I. S. K. (GR)
Čársky, Petr (UFCH-W) RID, ORCID
Mavridis, A. (GR)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 109, č. 44 (2005), s. 10148-10152Number of pages 5 s. Language eng - English Country US - United States Keywords configuration-interaction ; electronic-structure ; ground-states ; methylene Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects OC D23.001 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40400503 - UFCH-W (2005-2011) Annotation The intrinsically muldreference dissociation of the C-N bond in ground-state diazornethane (CH2N2) at different angles has been studied with the multireference Brillouin-Wigner coupled-cluster singles and doubles (MRBWCCSD) method. The morphology of the calculated potential energy surface (PES) in C, symmetry is similar to a multireference perturbational (CASPT3) PES. The MRBWCCSD/cc-pVTZ H2C-N2 dissociation energy with respect to the asymptotic CH2(a1A1) + N2(X1.SIGMA.g+) products is De = 35.9 kcal/mol, or a zero-point corrected D0 = 21.4 kcal/mol with respect to the ground-state CH2(X3 B1) + N2(X1.SIGMA.g+) fragments. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2006
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