TY - JOUR
T1 - Distribution of r12 · p12 in quantum systems
AU - Bernard, Yves A.
AU - Loos, Pierre François
AU - Gill, Peter M.W.
PY - 2013/9/1
Y1 - 2013/9/1
N2 - We introduce the two-particle probability density X(x) of x=r 12· p12=(r1 - r2) ·(p1 - p2). The fundamental equations involved in the derivation of this new intracule X(x), which we call the Posmom intracule, are derived and we show how to derive X(x) from the many-particle wave-function. We contrast it with the Dot intracule [Y.A. Bernard, D.L. Crittenden, and P.M.W. Gill, Phys. Chem. Chem. Phys. 10, 3447 (2008)] which can be derived from the Wigner distribution and show the relationships between the Posmom intracule and the one-particle Posmom density [Y.A. Bernard, D.L. Crittenden, and P.M.W. Gill, J. Phys. Chem. A 114, 11984 (2010)]. To illustrate the information provided by the Posmom intracule, we apply this new formalism to various two-electron systems: the three-dimensional parabolic quantum dot, the helium-like ions and the ground and excited states of the helium atom.
AB - We introduce the two-particle probability density X(x) of x=r 12· p12=(r1 - r2) ·(p1 - p2). The fundamental equations involved in the derivation of this new intracule X(x), which we call the Posmom intracule, are derived and we show how to derive X(x) from the many-particle wave-function. We contrast it with the Dot intracule [Y.A. Bernard, D.L. Crittenden, and P.M.W. Gill, Phys. Chem. Chem. Phys. 10, 3447 (2008)] which can be derived from the Wigner distribution and show the relationships between the Posmom intracule and the one-particle Posmom density [Y.A. Bernard, D.L. Crittenden, and P.M.W. Gill, J. Phys. Chem. A 114, 11984 (2010)]. To illustrate the information provided by the Posmom intracule, we apply this new formalism to various two-electron systems: the three-dimensional parabolic quantum dot, the helium-like ions and the ground and excited states of the helium atom.
KW - Posmom
KW - Wigner distribution
KW - intracule
KW - two-particle density distribution
UR - http://www.scopus.com/inward/record.url?scp=84885187322&partnerID=8YFLogxK
U2 - 10.1080/00268976.2013.811302
DO - 10.1080/00268976.2013.811302
M3 - Article
SN - 0026-8976
VL - 111
SP - 2414
EP - 2426
JO - Molecular Physics
JF - Molecular Physics
IS - 16-17
ER -