Page 47 out of 84 total pages , Page 3 out of 16 pages in this chapter
Usage:
Description:
The function delzz is used to either obtain or set the interaction quadrupolar coupling constant. With no arguments the function returns the coupling in Hz. If an argument, dz, is specified then the coupling constant for the interaction is set. It is assumed that the input value of dz is in units of Hz. The function is overloaded with the name delz for convenience. Note that setting of delzz will alter the (equivalent) value of the quadrupolar coupling QCC (or NQCC) as well as the quadrupolar frequency.
Return Value:
Either void or a floating point number, double precision.Example(s):
#include <gamma.h>
main()
{
IntQuad Q(); // Empty quadrupolar interaction.
Q.delzz(100000.0); // Set QCC to 100 KHz.
cout << Q.delz (); // Write coupling constant to std output.
}
See Also: QCC, NQCC, wQ
Usage:
Description:
The function QCC is used to either obtain or set the interaction quadrupolar coupling constant. With no arguments the function returns the coupling in Hz. If an argument, dz, is specified then the coupling constant for the interaction is set. It is assumed that the input value of dz is in units of Hz. The function is overloaded with the name NQCC for convenience. Note that setting of QCC will alter the (equivalent) value of the quadrupolar spatial tensor delzz value as well as the quadrupolar frequency. This function has identical functionality as delzz and delz.
Return Value:
Either void or a floating point number, double precision.Examples:
#include <gamma.h>
main()
{
IntQuad Q(); // Empty quadrupolar interaction.
Q.NQCC(100000.0); // Set QCC to 100 KHz.
cout << Q.QCC (); // Write coupling constant to std output.
}
See Also: delz, delzz, wQ
Usage:
Description:
The function eta is used to either obtain or set the quadrupolar interaction asymmetry. With no arguments the function returns the asymmetry (unitless). If an argument, Qeta, is specified then the asymmetry for the interaction is set.The input value is restricted to the range [0,1] and is related to the quadrupolar spatial tensor Cartesian components according to
Return Value:
Either void or a floating point number, double precision.Examples:
#include <gamma.h>
main()
{
IntQuad Q(); // Empty quadrupolar interaction.
Q.eta(0.75); // Set eta to 0.75.
double Qeta = Q.eta(); // Set Qeta to current eta value
}
See Also: delz, delzz, wQ
Usage:
Description:
The function wQ is used to either obtain or set the interaction quadrupolar frequency. With no arguments the function returns the frequency in Hz. If an argument, W, is specified then the frequency for the interaction is set. It is assumed that the input value of W is in units of Hz. In GAMMA the quadrupolar frequency1 is defined to be.
Return Value:
Either void or a floating point number, double precision.Examples:
#include <gamma.h>
main()
{
IntQuad Q(); // Empty quadrupolar interaction.
Q.wQ(1.4e5); // Set quad. frequency to 140 KHz.
cout << Q.wQ(); // Write frequency to std output.
}
See Also: delz, delzz, QCC, NQCC, xi
Usage:
Description:
The function wQ0 (or its equivalent wQoriented) is used to obtain or generate the 1st order quadrupolar frequency for a chosen orientation in Hz. If the arguments, theta and phi, are specified then the frequency will be returned at that orientation from the PAS rather that the internal orientation. It is assumed that the input angle values are in units of degrees. In GAMMA the oriented quadrupolar frequency2 is defined to be
Return Value:
Either void or a floating point number, double precision.Examples:
#include <gamma.h>
main()
{
IntQuad Q(); // Empty quadrupolar interaction.
Q.wQ(1.4e5); // Set quad. frequency to 140 KHz.
cout << Q.wQ(); // Write frequency to std output.
}
See Also: delz, delzz, QCC, NQCC, xi
Usage:
Description:
The function wQcentral is used to obtain the interaction quadrupolar frequency. The argument Om is used to indicate the Larmor frequency in Hz of the spin associated with the interaction. With no other arguments the shift will be that of the central transition at the interaction's internal orientation. With the additional arguments theta and phi the frequency will be the central transition second order shift at that orientation from the PAS rather that the internal orientation. It is assumed that the input angle values are in units of degrees. In GAMMA the 2nd order shifts to the central transition are given by
Return Value:
Either void or a floating point number, double precision.Examples:
#include <gamma.h>
main()
{
IntQuad Q(); // Empty quadrupolar interaction.
Q.wQ(1.4e5); // Set quad. frequency to 140 KHz.
cout << Q.wQ(); // Write frequency to std output.
}
See Also: delz, delzz, QCC, NQCC, xi
Usage:
Description:
The function wQ1 is used to obtain the second order frequency shift of a quadrupolar transition. The argument Om is used to indicate the Larmor frequency in Hz of the spin associated with the interaction. The value of m is the spin angular momentum z quantum number and should span [I, I-1,I-2,.....-I+1]. The returned shift will be for the transition between levels m and m-1. With no additional arguments the shift will be for the specified transition at the interaction's internal orientation. With the additional arguments theta and phi the frequency will be the indicated transitions second order shift at that orientation from the PAS rather that the internal orientation. It is assumed that the input angle values are in units of degrees. In GAMMA the 2nd order shifts for the m,m-1 transition are given by
values is based on
components can be reconstructed according to the discrete equations below.
Return Value:
Either void or a floating point number, double precision.Examples:
#include <gamma.h>
main()
{
IntQuad Q(); // Empty quadrupolar interaction.
Q.wQ(1.4e5); // Set quad. frequency to 140 KHz.
cout << Q.wQ(); // Write frequency to std output.
}
See Also: delz, delzz, QCC, NQCC, xi
Usage:
Description:
The function xi is used to either obtain the GAMMA defined quadrupolar interaction constant. The constant is used to scale the interaction such that both its spatial and spin tensors are "independent" of the interaction type.
Return Value:
A floating point number, double precision.Examples:
#include <gamma.h>
main()
{
IntQuad Q(1.5, 3.e5, 0.2, 45.0, 45.0); // Make a quadrupolar interaction.
double Xi = Q.xi(); // Get quad. interaction constant.
}
There are variations in the literature as to what the quadrupolar frequency is. The definition in GAMMA is set such that the quadrupolar interaction will split the observed NMR transitions by2when the Zeeman interaction is strong (i.e. high field, first-order quadrupolar interaction). This definition is analogous to that of a scalar coupling.
There are variations in the literature as to what the quadrupolar frequency is. The definition in GAMMA is set such that the quadrupolar interaction will split the observed NMR transitions bywhen the Zeeman interaction is strong (i.e. high field, first-order quadrupolar interaction). This definition is analogous to that of a scalar coupling.
|
GAMMA Support Provided by the National High Magnetic Field Laboratory
© 1996 Scott A. Smith, The NHMFL, and The Florida State University. All Rights Reserved. |