Can We Solve for the Wave Function of Water?

In summary, the use of solving for the wave function of water is to obtain a complete, though approximate, understanding of its molecular state and properties. This is done by treating water as a multiparticle system and using quantum chemistry packages to compute the ground state electron wave function and potential energy surface. This information can then be used to predict various aspects of a water molecule, such as bond lengths and angles.
  • #1
rodsika
279
2
Whats the use of solving for the wave function of water? Or is it not solvable at all?
 
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  • #2
The water molecule is a multiparticle system (3 nuclei whose internal structure can be discarded and 10 electrons). 13 particles mean that a complete knowledge of the molecule's state vector is unknown.
 
  • #3
dextercioby said:
The water molecule is a multiparticle system (3 nuclei whose internal structure can be discarded and 10 electrons). 13 particles mean that a complete knowledge of the molecule's state vector is unknown.

This is too simplified.

Water is typically treated in the Born-Oppenheimer approximation. Given the positions of the centers of the three nuclei, any decent quantum chemistry package computes the ground state electron wave function (in a post Hartree-Fock approximation) and the first (and sometimes second) derivatives with respect to these positions. By interpolation, one can get good approximations to the potential energy surface of the atoms. The latter is used to compute the nuclear ground state. Combined one gets a complete (though of course approximate) wave function for the ground state of a water molecule.

In this way, one can predict bond lengths and angles of a water molecule.
 
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  • #4
Lots of things, you can for instance use it http://dx.doi.org/10.1016/S0009-2614(02)00890-4" and find stuff out.
 
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FAQ: Can We Solve for the Wave Function of Water?

What is the wave function of water?

The wave function of water refers to the mathematical description of the probability of finding a water molecule at a certain location in space. It is a complex function that takes into account various factors such as the position, momentum, and energy of the water molecule.

How is the wave function of water related to water waves?

The wave function of water is a quantum mechanical concept and is not directly related to the physical waves seen on the surface of water. However, the wave function does describe the behavior of individual water molecules, which can contribute to the overall behavior of water waves.

What factors affect the wave function of water?

The wave function of water is affected by various factors such as temperature, pressure, and the presence of other molecules. These factors can alter the energy and movement of water molecules, ultimately affecting their probability distribution as described by the wave function.

How is the wave function of water measured or determined?

The wave function of water is a theoretical concept and cannot be directly measured. However, experiments and simulations can be performed to observe the behavior of water molecules and validate the predictions of the wave function.

Can the wave function of water be changed or manipulated?

The wave function of water is a fundamental property of water molecules and cannot be changed or manipulated. However, external factors such as temperature and pressure can alter the behavior of water molecules, ultimately affecting their wave function.

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