Pregled bibliografske jedinice broj: 205022
Automerization of Cyclobutadiene and its Barrier Height-An Ab Initio Study
Automerization of Cyclobutadiene and its Barrier Height-An Ab Initio Study // Abstracts of the Central European Symposium on Theoretical Chemistry : CESTC 2005
Staré Hory, Slovačka, 2005. str. 34-34 (predavanje, nije recenziran, sažetak, znanstveni)
CROSBI ID: 205022 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Automerization of Cyclobutadiene and its Barrier Height-An Ab Initio Study
Autori
Vazdar, Mario ; Eckert-Maksic, Mirjana ; Barbatti, M. ; Lischka, H, ; Maksic, Zvonimir B.
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Abstracts of the Central European Symposium on Theoretical Chemistry : CESTC 2005
/ - , 2005, 34-34
Skup
Central European Symposium on Theoretical Chemistry
Mjesto i datum
Staré Hory, Slovačka, 25.09.2005. - 30.09.2005
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Nije recenziran
Ključne riječi
automerization reaction; cyclobutadiene; ab initio; MR-AQCC benchmark
Sažetak
The problem of the double bond flipping interconversion of the two equivalent ground state structures of cyclobutadiene (CBD) is addressed at the multireference average quadratic-coupled cluster (MR-AQCC) level of theory, which is capable of optimizing the structural parameters of the ground, transition and excited states on an equal footing. The barrier height involving both the electronic and zero point vibrational energy contributions is 6.3 kcal mol-1, which is higher than the best earlier theoretical estimate of 4.0 kcal mol-1.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
