Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Sasa Kovacic"'
Publikováno v:
Chemical Physics Letters. 446:268-275
Trends in the equilibrium geometries, torsional frequencies, conformational barriers and relative stabilities are investigated for a series of halogenated methyl peroxy nitrites, CX n Y 3− n OONO (X, Y = H, F, Cl), using density functional theory a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b0d3f64d588c26673a794d0d216d06c0
https://doi.org/10.1016/j.cplett.2007.08.062
https://doi.org/10.1016/j.cplett.2007.08.062
Publikováno v:
Chemical Physics Letters. 429:343-349
The structural properties of the transition states for XONO (X = Cl, Br) loss in the presence of NO 2 are examined by the use of B3LYP density functional theory with various basis sets. The energetics were refined with CBS-QB3 calculations. The energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c5f3e4216b01bff3ce8347730c20892
https://doi.org/10.1016/j.cplett.2006.07.058
https://doi.org/10.1016/j.cplett.2006.07.058
Publikováno v:
Chemical Physics. 323:369-375
The structural properties of the BrONO2 ↔ BrOONO isomerization transition states are examined using density functional calculations in conjunction with different basis sets. The energy barriers for the isomerization pathways at the CBS-QB3 level of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::536a79a96de7b84444e5aae9772913cf
https://doi.org/10.1016/j.chemphys.2005.09.031
https://doi.org/10.1016/j.chemphys.2005.09.031
Autor:
Margret G. Stadler, Sasa Kovacic, Sigrid D. Peyerimhoff, Milan Hodošček, Antonija Lesar, Max Mühlhäuser
Publikováno v:
Molecular Physics. 103:2375-2380
A computational study of the low-lying singlet and triplet states of bromine nitrite, cis-BrONO, is presented. Calculations of excitation energies and oscillator strengths are reported using multi-reference configuration interaction, MRD-CI, methods
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e86fce04f169d73db6673dd70a39d5be
https://doi.org/10.1080/00268970500105078
https://doi.org/10.1080/00268970500105078
Publikováno v:
Chemical Physics Letters. 413:36-41
The potential energy surface of the NO 2 + Br reaction has been investigated at the B3LYP/6-31+G(3df) level of theory. The relative energies have been refined using the CBS-QB3 method. Nitryl bromide, BrNO 2 , is formed by N–Br association without
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c83b897a40837af89be3c3dc225925ac
https://doi.org/10.1016/j.cplett.2005.07.058
https://doi.org/10.1016/j.cplett.2005.07.058
Publikováno v:
Journal of chemical information and modeling. 45(1)
In the study of the reaction pathways of the ClO + NO 2 reaction including reliable structures of the reactants, products, intermediates, and transition states as well as energies the MP2/6-311G(d), B3LYP/6-311G(d), and G2(MP2) methods have been empl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9acae5148ad2c5020d60cb5bc965a4a2
https://pubmed.ncbi.nlm.nih.gov/15667129
https://pubmed.ncbi.nlm.nih.gov/15667129
Publikováno v:
ChemInform. 35
Multi reference configuration interaction, MRD-CI, methods with the cc-pVDZ+sp and cc-pVTZ+sp basis sets were employed to determine the low-lying singlet and triplet electronic states of nitryl bromide, BrNO 2 . The calculations predict two very stro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f580e868f2a94a7a6b0d4b64a745e9bd
https://doi.org/10.1002/chin.200452006
https://doi.org/10.1002/chin.200452006