0101115 - UFCH-W 20040123 RIV US eng J - Journal Article
Demel, Ondřej - Pittner, Jiří - Čársky, Petr - Hubač, I.
Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles Study of the Singlet-Triplet Separation in Alkylcarbenes.
[Multireferenční Brillouin-Wignerova CCSD studie singlet-triplet separace v alkylkarbenech.]
Journal of Physical Chemistry A. Roč. 108, č. 15 (2004), s. 3125-3128. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT OC D23.001; GA AV ČR IAA4040108
Institutional research plan: CEZ:AV0Z4040901
Keywords : density-functional calculations * energy separation * carbene rearrangements
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.639, year: 2004

Methylene, methylcarbene, dimethylcarbene and methylethylcarbene were calculated by the multireference Brillouin-Wigner coupled cluster singles and doubles (MR BWCCSD) method with cc-pVDZ, cc-pVTZ, and for methylcarbene also cc-pVQZ basis set. The calculations confirmed the trend predicted by prevšious calculations. In the series of methylene, methylcarbene, dimethylcarbene, and methylethylcarbene the MR BWCCSD/cc-pVTZ singlet-triplet energy gap decreases as 10.18, 4.75, -0.82, -1.56 kcal/mol, where the minus sign means that the singlet is the ground state.

Methylene, methylkarben, dimethylkarben a methylethylkarben byly spočteny multiferenční Brillouin -Wignerovou coupled cluster metodou s mono a biexcitacemi v bázích cc-pVDZ, cc-pVTZ, a cc-pVQZ pro methylkarbene. Výpočty potvrdily trend predikovaný v předchozích pracích. V řadě methylene, methylkarben, dimethylkarben a methylethylkarben, energetické rozštěpení mezi singletem a tripletem, spočtené na MRBWCCSD/cc-pVTZ úrovni klesá jako 10.18, 4.75, -0.82, -1.56 kcal.mol, kde záporné znaménko značí, že záklaní stav je singlet.
Permanent Link: http://hdl.handle.net/11104/0000032