Additive scheme for molecular polarizabilities, calculated in the CNDO approximation

1977 ◽  
Vol 12 (1) ◽  
pp. 88-90
Author(s):  
L. P. Bokacheva ◽  
N. P. Borisova
Keyword(s):  
Additive Scheme ◽  
Cndo Approximation ◽  
Molecular Polarizabilities

On definition of electronegativity within the framework of MO methods

1982 ◽  
Vol 47 (5) ◽  
pp. 1479-1485 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Valence States ◽  
Cndo Approximation ◽  
Definition Of

The possibility of generalization of the electronegativity concept to valence states of atom in molecule has been studied by semiempirical CNDO and INDO approximations. It is shown that the concept of electronegativity as the property of a given atom in molecule can be defined only on the basis of the simplest CNDO approximation.

scholarly journals Resolution of molecular polarizabilities of CH3–X and CH3–CH2–X derivatives into atomic terms

2001 ◽  
Vol 114 (9) ◽  
pp. 4053-4057 ◽  
Author(s):  
M. E. Zitto ◽  
M. C. Caputo ◽  
M. B. Ferraro ◽  
P. Lazzeretti
Keyword(s):  
Molecular Polarizabilities

scholarly journals Choosing a density functional for static molecular polarizabilities

2015 ◽  
Vol 635 ◽  
pp. 257-261 ◽  
Author(s):  
Taozhe Wu ◽  
Yulia N. Kalugina ◽  
Ajit J. Thakkar
Keyword(s):  
Density Functional ◽  
Molecular Polarizabilities

scholarly journals Thermodynamic properties of silicon containing acetylene peroxides

2008 ◽  
Vol 2 (1) ◽  
pp. 1-6
Author(s):  
Volodymyr Dibrivny ◽  
Yurij Van-Chin-Syan ◽  
Galyna Melnyk ◽  
◽  
Keyword(s):  
Thermodynamic Properties ◽  
Additive Scheme ◽  
Formation Enthalpies

A technique for the explosion combustion of liquid organosilicon peroxides has been developed. Five Silicon containing acetylene peroxides have been investigated thermodynamically. Their combustion and evaporation enthalpies have been determined. Formation enthalpies of the compounds concerned in the condensed and gaseous states have been calculated. The magnitudes of two fragments for Benson additive scheme of formation enthalpies have been determined.

scholarly journals MONOTONE ECONOMICAL SCHEMES FOR QUASILINEAR PARABOLIC EQUATIONS

2002 ◽  
Vol 7 (2) ◽  
pp. 207-216
Author(s):  
N. V. Dzenisenko ◽  
A. P. Matus ◽  
P. P. Matus
Keyword(s):  
A Priori Estimates ◽  
A Priori ◽  
Quasilinear Parabolic Equation ◽  
Uniform Norm ◽  
Additive Scheme ◽  
Quasilinear Parabolic Equations ◽  
The Maximum Principle ◽  
Priori Estimates ◽  
The Difference ◽  
Quasilinear Parabolic

In order to approximate a multidimensional quasilinear parabolic equation with unlimited nonlinearity the economical vector‐additive scheme is constructed. It is shown that its solution satisfies the maximum principle and, hence, the scheme is monotone. The proof is based on the equivalence of the vector‐additive scheme and the scheme of summarized approximation (locally one‐dimensional scheme). The a priori estimates of the difference solution in the uniform norm are obtained.

Molecular polarizabilities from the Cotton-Mouton effect

1972 ◽  
Vol 25 (6) ◽  
pp. 1301 ◽  
Author(s):  
CL Cheng ◽  
DSN Murthy ◽  
GLD Ritchie
Keyword(s):  
Molecular Polarizabilities
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