ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We introduce the Husimi second moment of momentum (SMM) tensor, which is a function of the position of an electron in a molecule. The major axis of the Husimi SMM tensor evaluated at a point q gives the most probable line of motion for an electron described by a Gaussian wave packet state centered at that point. We investigate two isoelectronic series: N2, NO+, CN−, CO, and HF, H2O, NH3, CH4. For molecules in the multiply bonded series we discover spatial regions in which electron motion is preferentially parallel or perpendicular to the bond axis. We also find a connection between these two regions and the σ and π symmetry contributions to the density. For molecules in the polyatomic series we observe two characteristic local momentum anisotropies. For electrons near a bond axis the preferred motion tends to be transverse to the bond axis, and for electrons near a plane defined by three atoms the preferred motion is normal to the plane. In all systems, the local anisotropy is typically on the order of 1% of the local isotropic component at the same position.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.458581
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