Water
Water
Vibration Spectrum of Water
Water
The Water Molecule
The occupied molecular orbitals (as electron probability
distributions of the isolated molecule) were calculated
using the Restricted Hartree-Fock wave function (RHF)
using the 6-31G** basis set. They are set out with the
lowest energy (most negative) molecular orbitals at the
top. The calculated energies are -559 ev, -37 ev, -19 ev, 15 ev and -14 ev. It can be seen that the three highest
energy orbitals are orthogonal around the oxygen atom,
with two lowest energy orbitals (1s2 and mostly 2s2)
approximately spherical (at the top). There are no obvious
sp3 hybridization characteristics. The highest energy
orbital (1b1) is predominantly pz2 in character and mainly
contributes to the “lone pair” effects. These orbitals are
appreciably changed in ice and water, with the 3a1 orbital
being shown experimentally to contribute most to
hydrogen bonding
Water
sbu.ac.uk/water/h2oorb.html
Water Dimmers
When two molecules come close to each other, hydrogen bonding
holds them into a dimer, which may have one or two H-bonds, or
converting from one to the other.
Water
Water Dimmer
Water
Ice at Atmospheric pressure
At 1 atm, solid
water is called ice
I. There are two
types: hexagonal
Ih and cubic Ic.
Hydrogen bonding
features crystal
structures of ice.
Water
Hexagonal Ice Ih
Water
Phase Diagram for H2O
Water
Amorphous solid H2O
Water
Phase diagrams of water
 Phase diagram for
junior scientists and
 phase diagram
including extreme
conditions – very high
pressure, at which
other forms of ice are
present.
Water
Absorption coefficient of Liquid Water
Why is water blue?
Water
Dissolving HCl in Water
The interaction of HCl
molecule and water
molecules is depicted
here in a 2-dimensional,
and let your imagination
bring you the picture in 3D please.
Water