Exploring Spin Wave Functions and Integrals

In summary, the spin wave functions used in quantum chemistry are often denoted as alpha and beta for spin up and down, and are used to construct slater determinants. However, there is some confusion about the use of integrals over the spin-variable, which is one of the four non-relativistic coordinates of an electron. This is simply a form of notation for summing over the two possible states of the spin variable, and is not related to any advanced concept.
  • #1
Amok
256
2
In various quantum chemistry books and course booklets I came across spin wave functions (usually referred to as alpha and beta for spin and up and down, respectively) that depend on a so called spin-variable. They are usually used to construct slater determinants. An example of this is Modern Quantum Chemistry (a great book). My problem is that sometimes, when matrix elements are computed, integrations over the spin-variable are made (e.g http://en.wikipedia.org/wiki/Franck–Condon_principle). My teacher told me this makes no sense since spin is supposed to be a discrete variable, so it should be a sum. What is this spin variable? Does it have anything to do with the actual 'spin' observable? I think it is a bit of a construct for when you actually have to write down matrix elements as integrals and not as scalar products using braket notation. Can anyone clarify this for me?
 
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  • #2
I suspect this is simply slightly confusing notational choice. It is not uncommon to use the integral sign abstractly to represent a large variety of sums and integrals. Unless one is integrating over spin coherent states (an overcomplete basis), the sum over spin degrees of freedom is always discrete.
 
  • #3
The spin variable is one of the four non-relativistic coordinates of an electron, the other three being (for example) spatial positions:
[tex] \vec x = (\vec r, s) [/tex]
where s is either alpha or beta (or up or down) -- the spin variable. The electronic wave function of N electrons is a function of N such x variables and antisymmetric with respect to the exchange of them (of full x'es, not only r's or s's individually).

"Spin integration" is used as a synonym for "spin summation", and means summing over the two possible states of each spin variable. This is just a form for avoiding cumbersome notation by artificially splitting up the x = (r,s) integrations into r-integrations and s-summations. No advanced magic going on here.
 
  • #4
cgk said:
The spin variable is one of the four non-relativistic coordinates of an electron, the other three being (for example) spatial positions:
[tex] \vec x = (\vec r, s) [/tex]
where s is either alpha or beta (or up or down) -- the spin variable. The electronic wave function of N electrons is a function of N such x variables and antisymmetric with respect to the exchange of them (of full x'es, not only r's or s's individually).

"Spin integration" is used as a synonym for "spin summation", and means summing over the two possible states of each spin variable. This is just a form for avoiding cumbersome notation by artificially splitting up the x = (r,s) integrations into r-integrations and s-summations. No advanced magic going on here.

I get the notation when you integrate over x = (r,s), but in the book I mentioned the actually integrate over the spin-variable (over s).
 

Related to Exploring Spin Wave Functions and Integrals

1. What are spin wave functions and integrals?

Spin wave functions and integrals are mathematical functions and integrals that are used to describe the spin states of particles. They are commonly used in quantum mechanics to represent the probability amplitudes of particles with half-integer spin, such as electrons.

2. How are spin wave functions and integrals used in scientific research?

Spin wave functions and integrals are used in a variety of scientific research, including quantum mechanics, condensed matter physics, and materials science. They are especially useful in studying the magnetic properties of materials and in understanding the behavior of electrons in different environments.

3. What is the difference between a spin wave function and a spin integral?

A spin wave function is a mathematical function that describes the spin state of a particle, while a spin integral is a mathematical expression used to calculate the probability of finding a particle in a particular spin state. In other words, a spin wave function is a representation of the spin state, while a spin integral is a tool used to analyze and calculate spin states.

4. How do spin wave functions and integrals relate to spin quantum numbers?

Spin wave functions and integrals are closely related to spin quantum numbers, as they are both used to describe the spin states of particles. Spin quantum numbers, such as the spin quantum number and the magnetic quantum number, are used to label different spin states, and spin wave functions and integrals are used to represent these states mathematically.

5. Are there any real-world applications of spin wave functions and integrals?

Yes, there are many real-world applications of spin wave functions and integrals. These include the development of new materials with specific magnetic properties, the study of quantum computing and information storage, and the design of spin-based electronic devices. Spin wave functions and integrals are also essential in understanding and predicting the behavior of particles in various physical and chemical systems.

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