Article ID Journal Published Year Pages File Type
5416398 Journal of Molecular Structure: THEOCHEM 2010 11 Pages PDF
Abstract
We investigate the electronic stress tensor of the hydrogen molecular ion H2+ for the ground state using the exact wave function and wave functions approximated by Gaussian function basis set expansion. The spatial distribution of the largest eigenvalue, corresponding eigenvectors, tension and kinetic energy density are compared. We find that the cc-pV6Z basis set gives the spindle structure very close to the one calculated from the exact wave function. Similarly, energy density at the Lagrange point is very well approximated by the cc-pV5Z or cc-pV6Z basis sets.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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