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The nodal structure of the momentum distributions of molecules
Author(s) -
Simas Alfredo M.,
Smith Vedene H.,
Kaijser Per
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560250608
Subject(s) - momentum (technical analysis) , perpendicular , physics , ground state , nodal , linear combination of atomic orbitals , distribution (mathematics) , molecule , atomic physics , geometry , quantum mechanics , mathematical analysis , mathematics , molecular orbital , medicine , finance , economics , anatomy
The nodal structure of molecular momentum distributions is studied by considering the simplest case of the ground state of the hydrogen molecular ion. By examining the exact expansion of the H 2 + momentum distribution, it is shown that an infinite sequence of nodes does exist along the p z axis ( z axis parallel to the bond axis) but not nodal planes perpendicular to the p z axis (as is found for the simplest LCAO function). The nodes are those points where nonplanar nodal surfaces cross the p z axis. It is also shown that molecular systems with more than one electron cannot, in the ground state, have nodal surfaces in their momentum distributions. Implications for the directional Compton profiles J ( q ) are discussed.