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SAC-CI Calculation of a Series of the Lowest 2-Pi-States of HCl+ and HBr+ Ions
diatomic molecule potential curves HCl+, HBr+ SAC-CI method
2012/2/29
The symmetry-adapted-cluster configuration interaction (SAC-CI) method is used for ab initio calculation of electronic structure of HCl+ and HBr+ molecular ions. Potential energy curves (PEC) are obta...
Iterative method for calculation of polar component of gibbs solvation energy under condition of smooth change of solution dielectric permeability
electrostatics solvation energy smoothed dielectric permeability
2011/8/3
Abstract: On basis of previous developed iterative method for calculation of polar component of Gibbs solvation energy, under condition of smooth change of dielectric permeability both between substra...
Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atoms coordinates
surface meshes analytical gradients numerical gradients molecular surface primary rolling
2011/8/3
Abstract: The problem of finding of analytical gradients (derivatives over atoms coordinates) of solvation energies can be decomposed on two subtasks: at the first stage we search for parameters of th...
Calculation of Viscosity and Diffusion Coefficients for Two Binary Gaseous Mixtures Using the Semi-empirical Inversion Method
Inversion method Viscosity Diffusion Gaseous mixture
2012/4/5
The accurate reduced potential energies for two binary gas mixtures including benzene-methanol and methane-tetrafluoromethane at low density have been obtained by direct inversion of the viscosity col...
A Study of the Cascade Auger Process Using a Cluster Calculation
the Cascade Auger Process Cluster Calculation
2010/9/17
The Auger process on shallow levels, caused by the Auger process in deeper levels, called “cascade Auger process”, were studied. From the measurement result, the cascade Auger process can be clearly o...
A New Approach to the Calculation of N-15 Chemical Shifts of Cyclic Compounds
N-15 chemical shift Additive parameters Regression analysis
2010/4/16
Two sets of additive parameters used previously for the calculation of C-13 chemical shifts of mono and poly six-membered cycloalkanes were applied for the prediction of N-15 chemical shifts of some m...
The MACQM Calculation for the Binding Energy of the Equilateral Triangle Structure of H3- Cluster
H3- cluster binding energy
2007/8/15
2001Vol.35No.3pp.327-329DOI:
The MACQM Calculation for the Binding Energy of the Equilateral Triangle Structure of H3- Cluster
LI Ping,1 GOU Qing-Quan,1 ZHANG Jian-Ping1 and MIAO...
Calculation of Multi-Center Integrals for the Region of Moderate and Weak Overlap
Calculation Multi-Center Integrals the Region of Moderate Weak Overlap
2010/4/22
In this study a general formula was established for multi-center integrals over Gaussian basis sets using the two-center expansion of nuclear attraction and electron repulsion potentials. The terms of...
Nonadiabatic instanton calculation of multistate electron transfer reaction rate: Interference effects in three and four states systems
Nonadiabatic instanton calculation multi state electron transfer reaction rate three and four states systems
2014/9/24
For multistate electron transfer reactions with quantum reaction coordinates, nonadiabatic instanton theory can provide a powerful and direct means of calculating the reaction rate without any limitat...
Calculation of Spreading Pressure of Water on Cellulosic Films from Contact Angle Data
Calculation Spreading Pressure Water on Cellulosic Films Contact Angle Data
2010/8/15
The correlations between the surface properties of the modified cellulose papers with their toner compatibility were investigated. The surface tension components of the cellulosic films, their interfa...