화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.103, No.44, 8870-8874, 1999
Orbital-based interpretation of electron density differences in Ne-2 and polarized Ne and Ne6+
Total and orbital density difference contours have been calculated from Hartree-Fock wave functions (uncontracted 14s9p4d3f basis) for three systems: Ne and Ne6+ polarized by a +1 charge at 4.66 bohr and Ne-2 (R = 3.80 bohr). Effects of MP2 correlation corrections are found to be negligible. In Ne, the outer portion of every orbital is polarized toward the +1 charge. The hybrid [2s + (0.0096)2p(z)] is an excellent approximation to this system's 2s orbital, whose density difference reverses polarity within its circular node. Farther out, a large intermediate region of the 2p sigma orbital is also polarized away from the +1 charge. In Ne-2, only 1s and 2s densities show dipolar polarization: the 2s toward the other nucleus due to 2p sigma electron depletion in the atom-overlap region; the 1s in the opposite direction due to the 2s field.The latter effect is also observed in polarized Ne6+. The total Ne-2 density difference exhibits atomic quadrupolar polarization due to unpolarized 2p sigma density buildup and 2p pi depletion.