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Having problems interpreting a Reduce answer can any one help

Posted 11 years ago

I have been working on finding intersections with wave equations of hydrogen orbitals and I got the intersections with Root; However I'm having problems singling the answers out due to the complexity of the answers. I was hoping that someone could help me find the needle in the hay stack.

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POSTED BY: Zachary Nichols
17 Replies

It's a volume integral in spherical coordinates, so it has r^2 dr Sin[theta] dTheta dPhi. I didn't integrate over Theta and Phi because the r integral gave 0.

POSTED BY: Frank Kampas
Posted 11 years ago
POSTED BY: David Keith

Back to Mathematica. Ignoring normalization constants, this shows that that the 1s and 2s orbitals have zero overlap:

In[1]:= psi1s[r_] = Exp[-r/a0];
psi2s[r_] = (2 - r/a0) Exp[-r/(2 a0)];

In[4]:= Integrate[psi1s[r]*psi2s[r] r^2, {r, 0, \[Infinity]}]

Out[4]= ConditionalExpression[0, Re[a0] > 0]

since a0 is a positive constant.

POSTED BY: Frank Kampas
POSTED BY: Frank Kampas

The absolute value squared of wave functions are probability densities. The overlap of the different wave functions of a system should be zero. This is necessary if they represent different energy states. Wave functions having the same energy are chosen so that their overlap is zero.

POSTED BY: Frank Kampas
Posted 11 years ago
POSTED BY: David Keith

The wavefunctions are defined for all space so all coordinates are common. Perhaps you want the overlap, the integral of their product.

POSTED BY: Frank Kampas

I'm not sure what you mean by the "intersection" of orbitals.

POSTED BY: Frank Kampas
Posted 11 years ago

In the code you typed why is there an r^2?

POSTED BY: Zachary Nichols

You get a number, not a function.

POSTED BY: Frank Kampas
Posted 11 years ago

I just have one more question with taking the integral of the wave equations. When you take the integral of the product of two different wave equations you get the overlap correct? However is it just going to give zero or is it going to give me other functions describing the spaces the wave equations overlap

POSTED BY: Zachary Nichols
Posted 11 years ago

OK that make sense with the Graphs I made. Thank you very much you both were a great help.

Sincerely,

Zachary Nichols

POSTED BY: Zachary Nichols
Posted 11 years ago

Ok now I think i'm starting to understand. The overlap has to be zero because an electron can't be in two different states at the same time.

POSTED BY: Zachary Nichols

The hydrogen orbitals you're working with are like the basis vectors of a coordinate systems, which are chosen to be at right-angles. This is similar to the orbitals having zero overlap. Schrodinger's cat is in a mixed state, a combination of the alive state and the dead state. The alive state and the dead state have zero overlap.

POSTED BY: Frank Kampas
Posted 11 years ago

I don't understand when you said "Wave functions having the same energy are chosen so their overlap is zero". Does that mean wave functions that have same energy levels have 0 probability to exist is one of two states (thinking of the Schrodinger's cat thought experiment). In that case how does phase play in all this. Isn't phase just changing the angle at which the system is orientated.

POSTED BY: Zachary Nichols
Posted 11 years ago

OK so what I'm getting is that the over lap of the two probability densities of the two systems is found by the integral of Y1*×Y2, and that since the functions are just a way to describe a set of values the functions can't be treated as a normal function in the sense of f(x,y,z)=0. Meaning the overlap of the functions would describe the probability of electron existing as either one of two systems.

POSTED BY: Zachary Nichols
Posted 11 years ago

The intersections are points where the different wave functions share a common coordinates. What I'm trying to do is find those common coordinates. and I'm having trouble reading the answers I got back.

POSTED BY: Zachary Nichols
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