Thomas-Fermi fields for molecules with tetrahedral and octahedral symmetry

Author(s):  
N. H. March

AbstractThe Thomas-Fermi method has been applied to molecules with tetrahedral or octahedral symmetry in the approximation in which the nuclei of the outer atoms are smeared out over the surface of a sphere. Solutions are given for the molecules CH4, CF4, CCl4, SiH4, SiF4 and SF6, and using the results presented here it will not be a difficult matter to obtain the solutions for other molecules if they should be required.A comparison of the results for CH4 with those of Buckingham, Massey and Tibbs shows that whilst for such a light molecule the charge distribution is somewhat poor, the potential is already in good agreement with the results of the Hartree self-consistent field method. For CCl4, however, the approximation of smoothing out all the protons appears to break down. An alternative approximation in which the K and L shell electrons are compressed into the nucleus and the modified nuclear charges smoothed, has been investigated and appears to give more reasonable results.A discussion of the energy has been given, but the method is not sufficiently accurate to be of value for energetic considerations.

Author(s):  
Daniel Lambrecht ◽  
Eric Berquist

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.


1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy

2020 ◽  
Vol 16 (5) ◽  
pp. 3445-3445
Author(s):  
Andrew J. Jenkins ◽  
Hongbin Liu ◽  
Joseph M. Kasper ◽  
Michael J. Frisch ◽  
Xiaosong Li

Sign in / Sign up

Export Citation Format

Share Document