Re: Can you formulate what color a molecule will reflect if only given its....

This is a very reasonable question with an extraordinarily complicated 
answer! There is a whole large branch of physics and chemistry known as 
spectroscopy, whose whole purpose is to address this question in a slightly 
more general form.

According to our present understandings, light comes in little parcels of 
energy known as photons. A photon of a particular colour (or wavelength) 
always has exactly the same amount of energy. Photons of different colours 
have different energies, characteristic of each colour.

Molecules are complicated structures of atoms and electrons. A molecule can 
have different amounts of energy, depending on how much the atoms and 
electrons within the molecule are vibrating. But it is usually restricted to 
a series of fixed values of energy -- it cannot have any old energy.

Light gets absorbed only in a very special circumstance: a photon must 
encounter a molecule which has just the right amount of energy so that the 
extra energy of the photon will take it to another of its special series of 
allowed energies. White light consists of photons of all of the different 
colours and energies in the rainbow. When ordinary white light falls on a 
blue copper sulfate crystal, the violet, indigo, blue, and green photons 
have too much energy to get the copper sulfate to its next energy level, 
while the red photons do not have enough energy. But the orange and yellow 
photons have just the right amount of energy. So these colours are absorbed, 
and all of the other colours which are reflected or transmitted mix together 
to make the crystals look blue.

So how do we know what colour a particular substance will be from its 
molecular formula? Well, to answer that question completely we would need to 
be able to calculate all of the allowed energy levels of a particular 
molecular structure very precisely, and then we would also need to think 
about how those energy levels might be modified a bit by the environment -- 
whether the molecule is in a solid, or a solution, or a liquid, or a finely 
divided dispersion. Even with the best computers in the world we can only 
just do these calculations in a fairly rough way. We certainly cannot 
achieve the detail and accuracy we would like to when we are calculating 
molecular energy levels or environmental perturbations of these levels. And 
the detail of these perturbations is very important. Did you know, for 
example, that although gold metal is usually a yellowish colour, it is also 
possible to prepare thin films or colloidal dispersions of gold that are 
brown, purple, or ruby red in colour?

Here are a few general rules: a little later in chemistry you will learn 
about bonding structures. Molecules in which all of the electrons are paired 
up usually form substances that are white or transparent. That is, they do 
not absorb visible light, only infrared or ultraviolet. Molecules with odd 
electrons, and particularly with odd numbers of electrons, are usually 
coloured, on the other hand. Molecules made from elements in the main group 
of the periodic table (s & p elements) are usually found to be white or 
colourless. The heaviest of them, like lead and bismuth, often form 
compounds that absorb violet light, and so look yellowish. Transition metals 
(d elements) often form brightly coloured compounds, while rare earths (f 
elements) specialize in pale pastel shades. Metals are always opaque and 
moderately reflective.

But these are only very broad general rules, and there are plenty of 
exceptions. The relationship between molecular structure and light 
absorption is genuinely complicated.