The use of interparticle coordinates in electronic energy calculations for atoms and molecules

1962 ◽  
Vol 1 (1) ◽  
pp. 36-41 ◽  
Author(s):  
Arthur A. Frost
Keyword(s):  
Electronic Energy ◽  
Energy Calculations ◽  
Atoms And Molecules

Local-Energy Method in Electronic Energy Calculations

1960 ◽  
Vol 32 (2) ◽  
pp. 313-317 ◽  
Author(s):  
Arthur A. Frost ◽  
Reid E. Kellogg ◽  
Earl C. Curtis
Keyword(s):  
Energy Method ◽  
Electronic Energy ◽  
Local Energy ◽  
Energy Calculations

Lower bound energy calculations for

1966 ◽  
Vol 62 (4) ◽  
pp. 769-776 ◽  
Author(s):  
Mary Walmsley ◽  
C. A. Coulson
Keyword(s):  
Excited State ◽  
Lower Bound ◽  
Lower Bounds ◽  
Ground State ◽  
Nuclear Charge ◽  
Electronic Energy ◽  
Energy Calculations ◽  
First Excited State

AbstractTwo different calculations are made of lower bounds for the electronic energy of . In the first the method of truncated Hamiltonians due to Bazley and Fox is adapted in such a way that the nuclear charge rather than the energy becomes the eigenvalue. Lower bounds are calculated for the energies of the six lowest σg and six lowest σu states, as well as of the three lowest of both πg and πu symmetries. This approach gives better convergence than when the energy is used as eigenvalue. In the second calculation the method of Temple and Kato is shown to give a satisfactory value for the energy of the ground state, provided that some necessary knowledge of the energy of the first-excited state is available.

VIBRATIONAL DISEQUILIBRIUM IN REACTIONS BETWEEN ATOMS AND MOLECULES

1960 ◽  
Vol 38 (10) ◽  
pp. 1769-1779 ◽  
Author(s):  
N. Basco ◽  
R. G. W. Norrish
Keyword(s):  
Hydroxyl Radicals ◽  
Flash Photolysis ◽  
Vibrational Energy ◽  
Electronic Energy ◽  
Reaction Products ◽  
Energy Distributions ◽  
Vibrationally Excited ◽  
Atoms And Molecules ◽  
New Class ◽  
Excited Oxygen

Observations on the production of vibrationally excited oxygen molecules in the flash photolysis of nitrogen peroxide and of ozone have extended previous work on these systems. In the case of nitrogen peroxide it has been shown that oxygen molecules possessing the entire exothermicity of the reaction in the form of vibrational energy are produced. A new class of reactions is reported in which vibrationally excited hydroxyl radicals are produced under isothermal conditions by the reaction O(1D) + RH → OH* + R, in which the energy for excitation is contributed by the electronic energy of the oxygen atom.These and other cases of non-equilibrated energy distributions in reaction products and theories accounting for this phenomenon are reviewed.

RELIABILITY OF ELECTRONIC ENERGY CALCULATIONS BY A MODIFIED LOCAL-ENERGY METHOD

1967 ◽  
Vol 45 (8) ◽  
pp. 2755-2767 ◽  
Author(s):  
T. A. Rourke ◽  
E. T. Stewart
Keyword(s):  
Wave Function ◽  
Energy Method ◽  
Statistical Study ◽  
Electronic Energy ◽  
Wave Functions ◽  
Local Energy ◽  
Energy Calculations ◽  
Simple Situation ◽  
Large Numbers

This statistical study of the performance of a modified local-energy method using random selection shows that there is little advantage in using large numbers of electron positions, the quality of the wave functions being a much more significant factor. A relationship is given between the quality of the wave function and the resulting accuracy. Use of as few as 25 sets of electron positions is suggested.A method of avoiding the increase in the calculation time with the size of a system is given and was found to be very accurate in a simple situation.

Molecular Slater Integrals for Electronic Energy Calculations

2010 ◽  
Author(s):  
Rafael Lopez ◽  
Ignacio Ema ◽  
Guillermo Ramirez ◽  
Jaime Fernandez Rico
Keyword(s):  
Electronic Energy ◽  
Energy Calculations
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