Quantum Chemistry at ANUQuantum Chemistry at ANUSelect an atom and an intracule, then click on "Show Intracule" to see a plot of the intracule for the ROHF/6-311G wavefunction of that atom.
If we define...
u = |r1 – r2| is an interelectronic separation in position space
v = |p1 − p2| is an interelectronic separation in momentum space
... then the intracules are defined thus:
P(u), the position intracule, is the probability density for u
M(v), the momentum intracule, is the probability density for v
W(u,v), the Wigner intracule, is the joint probability density for u and v
A(s), the action intracule, is the probability density for the product s = uv
Further information about these (and other) intracules can be found in:
Crittenden, Dumont and Gill, J. Chem. Phys. (2007) in press
Dumont, Crittenden and Gill, Phys. Chem. Chem. Phys. 9 (2007) 5340
O'Neill and Gill, Electron correlation methodology (ACS Press, New York, 2007)
Crittenden and Gill, J. Chem. Phys. 127 (2007) 014101
Gill, Crittenden, O'Neill and Besley, Phys. Chem. Chem. Phys. 8 (2006) 15
Gill and O'Neill, J. Chem. Phys. 122 (2005) 094110
Besley and Gill, J. Chem. Phys. 120 (2004) 7290
Gill, Besley and O'Neill, Int. J. Quantum Chem. 100 (2004) 166
O'Neill and Gill, Phys. Rev. A 68 (2003) 022505
Gill, O'Neill and Besley, Theor. Chem. Acc. 109 (2003) 241
Besley, O'Neill and Gill, J. Chem. Phys. 118 (2003) 2033
Besley, Lee and Gill, Mol. Phys. 100 (2002) 1763