X H H O O 3 3 B 2p2(A1)≡ A P,(A o2: 2s(A1) 2s(A1) B
2px B1 2py B2
X H H O 2 2 B 2p2(A1) A 2P2A1 2s(A1) 2s(A1 B
2px B1 2py B2
H H H *(b O*(a1 2 B B 2 2p2(A1) A A nb p2(A1) a 2s(A1) 2s(A1) (a1) HH HH
2px B1 2py B2
X a O2(2p) group orbital O'(2p 3)+0(2px B B 2p3B1 排 b B B 几 BA B A 00
1b H O:i B IOLECULAR CHARGE DISTRIBUTION 0 Contour maps of the molecular orbital charge densities for H,O. The maps for the la 2a1, 3a, and 1b2 orbitals(all doubly-occupied) are shown in the plane of the nuclei. The Ib, orbital has a node in this plane and hence the contour map for the 1b, orbital is shown in the plane perpendicular to the molecular plane. The total molecular charge density for H2o is also illustrated. The density distributions were calculated from the wave function determined by R. M. Pitzer, S Aung and S I. chan, J. Chem. Phys. 49 2071(1968) http://www.chemistry.mcmastercalesam/chapter_8/section_6.htmlfig_8-11
http://www.chemistry.mcmaster.ca/esam/Chapter_8/section_6.html#Fig_8-11. Contour maps of the molecular orbital charge densities for H2O. The maps for the la1 , 2a1 , 3a1and 1b2 orbitals (all doubly-occupied) are shown in the plane of the nuclei. The lb1 orbital has a node in this plane and hence the contour map for the 1b1 orbital is shown in the plane perpendicular to the molecular plane. The total molecular charge density for H2O is also illustrated. The density distributions were calculated from the wave function determined by R. M. Pitzer, S. Aung and S. I. Chan, J. Chem. Phys. 49, 2071 (1968)