the hydrogen abstraction reaction by oh radical from ch2brch2br (r1) and ch₃chbr2 (r2) is investigated theoretically by semi-classical transition state theory. the stationary points for both reactions are located by using ωb97x-d and kmlyp density functional methods along with cc-pvtz basis. single-point energy calculations are performed at the qcisd(t) and ccsd(t) levels of theory with differe...

the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition ...

The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...

in this research, a semi empirical approach has been suggested for calculating the activation energyof unimolecular thermal decomposition of vinyl ethers yielding saturated products. the calculationprocedure is based on the use of molecular mechanics (mm) methods. these methods which involvethe construction of the transition state for a molecule mainly consider the formation of a “hydrogenbridg...

The hydrogen abstraction reaction by OH radical from CH2BrCH2Br (R1) and CH₃CHBr2 (R2) is investigated theoretically by semi-classical transition state theory. The stationary points for both reactions are located by using ωB97X-D and KMLYP density functional methods along with cc-pVTZ basis. Single-point energy calculations are performed at the QCISD(T) and CCSD(T) levels of theory with differe...

one of the basic subjects in political sociology of every society is the nature of stat in that society. the states have different economical social culture and political nature. the essay studies the political nature of the state in studies the political nature of the state in iran during pahlavi period , from the view point of transition to democracy. the aim of study the political nature of ...

In this research, a semi empirical approach has been suggested for calculating the activation energyof unimolecular thermal decomposition of vinyl ethers yielding saturated products. The calculationprocedure is based on the use of molecular mechanics (MM) methods. These methods which involvethe construction of the transition state for a molecule mainly consider the formation of a “HydrogenBridg...

The ultra-cold non-interacting Boson gases form so-called Bose-Einstein condensates (BECs). It is desirable to have a rigorous mathematical theory for such quantum phenomenon. In this talk, I will report our numerical and analytical results on the ground state patterns and their phase transitions of spin-1 BECs in a uniform magnetic field. The macroscopic model for spin-1 BECs is a generalized ...