dissociation equilibrium
1.For the congruently addition compound dissociation equilibrium Δ_rG_m~θ=R(1.651 64T-0.007 87T~2)J·mol~(-1),Δ_rH_m~θ=3 415.34 J·mol~(-1),Δ_rS_m~θ=13.675±0.003 J·mol~(-1)K~(-1).
2.Because of secondary dissociation of sulfuric acid in the system,the concentrations of hydrogen ions in equilibrium system were determined by mathematic iterative technique. The standard electrode of AgCl-Ag in the pure water was determined according to the method of Bates.
3.The equilibrium structure and dissociation energy of DBr molecule at the ground state are calculated and optimized using quantum chemistry methods CCSDand QCISD at the 6-311++G** and TZV basis set. The equilibrium nuclear distance is agree with experiment data.
4.Under the conditions of the temperature of 270.9-278.2K and the pressure of 2. 47 4. 31MPa, equilibrium temperature and pressure of methane hydrate dissociation in three sediment systems with average pore radii 53.2nm, 27.2nm, and 15. 5nm are measured, respectively. The results demonstrate that the average pore size of nature-like sediments has effects on phase equilibrium conditions of methane hydrate.
5.The equilibrium structure and dissociation energy of NaH molecule at the ground state are calculated and optimized using quantum chemistry methods,CCSD(T)and QCISD(T) at the following basis sets:6-311++G(3DF,2PD), 6-311++G(3DF,2P),aug-cc-pvtz and cc-pvtz. The equilibrium nuclear distance agrees with experiment data.
6.Using the QCIDS and basis 6-311++G( 3df,3pd) , the present work has optimized the equilibrium geometry for the ground state 2A 1 of AlH 2, which is C 2v H Al H,whose angle, equilibrium nuclear distance and dissociation energy are 118.6766°, 1.592?
7.Two kinds of the equilibrium structures, linear ArHF and ArFH, have been optimized, and equilibrium geometries and dissociation energies for these Van der waals complexes have been calculated using Gaussian92 program with CID/6 - 311G * method. Force constants for two kinds of the complexes have been calculated using the program with MP2/6 - 311G* method.
8.The equilibrium structure and dissociation energy of TF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD(T)and QCISD(T) at the 6-311++G** and cc-pvdz basis set.
9.It was noted that the binding between NE2 protein and 8H3 can be enhanced by the pre-binding of 8C11. The equilibrium dissociation constants (KD) of these three MAbs and their Fab fragments were determined by BIAcore biosensor.
10.The present paper is to provide the calculated results of equilibrium geometry, saddle point, energy, dissociation energy, vibration frequency and harmonic force field based on ab inition ca culations using CID / 6-31G~* and HF/6-311G~(**) methods for ground state N_2H~+.
