Theoretical study on the (O2-HF)+ complex
نویسندگان
چکیده
منابع مشابه
Correlated ab initio study of the ground electronic state of the O2-HF complex.
In this paper, we present the first correlated ab initio investigations on the ground electronic state of the O(2)-HF complex. Calculations were performed using the CCSD(T) method with the aug-cc-pVDZ and aug-cc-pVTZ basis sets. The results show that there are two equivalent minimum energy hydrogen-bonded structures of planar bent geometry, where the minima correspond to exchange of the oxygen ...
متن کاملTheoretical study of the He-HF+ complex. II. Rovibronic states from coupled diabatic potential energy surfaces.
The bound rovibronic levels of the He-HF+ complex were calculated for total angular momentum J=1/2, 3/2, 5/2, 7/2, and 9/2 with the use of ab initio diabatic intermolecular potentials presented in Paper I and the inclusion of spin-orbit coupling. The character of the rovibronic states was interpreted by a series of calculations with the intermolecular distance R fixed at values ranging from 1.5...
متن کاملTheoretical study on the mechanism of hydromethoxylation catalyzed by palladium(II) complex
Palladium (II) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. During the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-Markovnikov). In this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (MVK), being catalyzed by Pd, has been theoretically investigated in detail. Using quantum mechanical approach,...
متن کاملSolvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study
In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent ...
متن کاملTheoretical study on the mechanism of hydromethoxylation catalyzed by palladium(II) complex
Palladium (II) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. During the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-Markovnikov). In this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (MVK), being catalyzed by Pd, has been theoretically investigated in detail. Using quantum mechanical approach,...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Fluorine Chemistry
سال: 2005
ISSN: 0022-1139
DOI: 10.1016/j.jfluchem.2004.10.011