Charge-transfer complexes of purines and pyrimidines

1968 ◽  
Vol 21 (2) ◽  
pp. 419 ◽  
Author(s):  
A Fulton ◽  
LE Lyons
Keyword(s):  
Charge Transfer ◽  
Field Method ◽  
Charge Transfer Complexes ◽  
Absorption Bands ◽  
Consistent Field ◽  
Highest Occupied Molecular Orbital ◽  
Self Consistent Field ◽  
Semi Empirical ◽  
Purines And Pyrimidines ◽  
Good Agreement

The spectra of 20 purines and pyrimidines with chloranil, bromanil, and p-benzoquinone in dimethyl sulphoxide were studied. Most of the systems exhibited absorption bands which were concluded to be charge transfer in nature. The ionization energies of the molecules, derived from the positions of the bands, correlated well with the highest occupied molecular orbital energies calculated using the simple H�ckel method and were also in good agreement with ionization energy values calculated by a semi-empirical self-consistent field method.

Thomas-Fermi fields for molecules with tetrahedral and octahedral symmetry

1952 ◽  
Vol 48 (4) ◽  
pp. 665-682 ◽  
Author(s):  
N. H. March
Keyword(s):  
Charge Distribution ◽  
Field Method ◽  
Octahedral Symmetry ◽  
Thomas Fermi ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Comparison Of The Results ◽  
Good Agreement

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.

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

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.

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations
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