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Coordinate
Systems
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As
previously
noted,
the subscripts ij in Xij
= (eQ/h)qij
refer to
coordinate
axes. The
experimental
nqcc's are measured in the principal axes system of the inertia tensor.
These axes are labeled a, b, and c.
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Gaussian
98/03
computes the efg's in a system of coordinates which, in general,
differs
from the inertia system. It is necessary, therefore, to transform
the efg tensor from Gaussian "standard orientation" coordinates to
inertial a,b,c coordinates. A fortran
program has been written to accomplish this task. It can be found
in Table of
Contents/Software. Input/Output examples are also available.
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Furthermore,
Gaussian
98/03
output displays the eigenvalues of the efg tensor, but not the
eigenvectors. The above mentioned program computes these eigenvectors.
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In
this work,
labels a,b,c are used for and only for the principal axes of the
inertia tensor. Likewise, x,y,z are used for and only for the
principal axes of the
efg/nqcc tensor. Other
axes systems
will be otherwise labeled, and defined where appropriate. See, for example, chloroform.
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Previous page
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Next page
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Table
of Contents
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