Non-Muffin-Tin Correction to the Total Molecular Energy in the Multiple-Scattering Xa Method of Molecular Calculation.
Non-Muffin-Tin Correction to the Total Molecular Energy in the Multiple-Scattering Xa Method of Molecular Calculation.
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The method of handling the r-2 singularity in the integrand of this t&rm is a method due to Boys and Rajagopal C1966) and is discussed in Appendix F.
We devote our attention in the rest of the chapter to the remaining three-dimensional terms.
The integrands of the three-dimensional integrals may be combined into one term which we will call AI (r) AI{?) = ApCr) . ^\q^^) + ^PCr) • AV^(p, r) + c^CpC?)^/^ - F(?)^/^) . (5.30) In Figure 5.1 we give a contour plot of AlCr) over part of the C„ molecule.... The contours of the plot give the values of AI(r) in a plane which coincides with the X-Z plane of the molecule and cuts through the Z axis upon which the two carbons are symmetrically located with respect to the origin. In the plot we give only the positive X and the positive Z quadrant of the plane. In the figure the heavy lines indicate the boundaries of the carbon atom and outer sphere. The thin solid lines indicate positive and the dotted lines indicate negative values of Al(r). The value of each contour is labelled on the contour.
What to read after Non-Muffin-Tin Correction to the Total Molecular Energy in the Multiple-Scattering Xa Method of Molecular Calculation.?
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To quickly assess the difficulty of the text, read a short excerpt:
The method of handling the r-2 singularity in the integrand of this t&rm is a method due to Boys and Rajagopal C1966) and is discussed in Appendix F.
We devote our attention in the rest of the chapter to the remaining three-dimensional terms.
The integrands of the three-dimensional integrals may be combined into one term which we will call AI (r) AI{?) = ApCr) . ^\q^^) + ^PCr) • AV^(p, r) + c^CpC?)^/^ - F(?)^/^) . (5.30) In Figure 5.1 we give a contour plot of AlCr) over part of the C„ molecule.... The contours of the plot give the values of AI(r) in a plane which coincides with the X-Z plane of the molecule and cuts through the Z axis upon which the two carbons are symmetrically located with respect to the origin. In the plot we give only the positive X and the positive Z quadrant of the plane. In the figure the heavy lines indicate the boundaries of the carbon atom and outer sphere. The thin solid lines indicate positive and the dotted lines indicate negative values of Al(r). The value of each contour is labelled on the contour.
What to read after Non-Muffin-Tin Correction to the Total Molecular Energy in the Multiple-Scattering Xa Method of Molecular Calculation.?
You can find similar books in the "Read Also" column, or choose other free books by Danese, John Bryan, 1944- to read onlineMoreLess
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