Normalisation constant of the Legendre polynomials

The normalisation constant ensures that the Legendre polynomials are properly scaled, thereby maintaining the probabilistic interpretation of quantum states.

To determine the normalisation constant, we square both sides of the generating function of the Legendre polynomials and integrate the expression with respect to to give

 

Question

Why are the limits of integration from -1 to 1?

Answer

The Legendre polynomials are used to describe spherical harmonics, where and . Therefore, the Legendre polynomials are analysed within the interval of .

 

Expanding the RHS of eq355 and using the orthogonality of Legendre polynomials,

Substituting and integrating gives

Since , we can expand and as two Taylor series, where and , to yield

To satisfy the above equation for all , all coefficients must be zero. Therefore,

where we have changed the dummy index from to .

Using the orthogonal property of the Legendre polynomials, we can also express eq356 as

Normalising the Legendre polynomials to 1,

Substituting eq356 in the above equation, we have. With reference to eq342, the normalised Legendre polynomials are

where for the even series, for the odd series.

 

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Orthogonality of the Legendre polynomials

The orthogonality of the Legendre polynomials can be proven using the Legendre differential equation.

If and are solutions to eq332a, then

Multiplying eq351 and eq352 by and , respectively, and subtracting the results yields

The Legendre polynomials are used to describe spherical harmonics, where and . Therefore, the orthogonality of the Legendre polynomials is analysed within the interval of . Integrating eq353 with respect to gives

If , the factor  is not zero, and hence

 

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Generating function for the associated Legendre Polynomials

The generating function for the associated Legendre polynomials is a mathematical tool that, when expanded as a power series, produces associated Legendre polynomials as its coefficients in terms of a variable.

can be derived from the generating function for the Legendre polynomials. It begins with differentiating eq345 times using Leibniz’s theorem to give

Substituting eq363 in eq365 yields

The derivatives on the RHS have the following pattern:

Derivatives

Since

Eq366 is the generating function for the associated Legendre polynomials. It can also be expressed as:

which is obtained by letting .

 

Question

How do we use eq366 to generate and ?

Answer

For ,

Expanding using the binomial series gives

The polynomial corresponds to the coefficient of on the LHS of eq368. Comparing the coefficients of on both sides of eq368, . Using the same logic, .

 

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Recurrence relations of the associated Legendre Polynomials

The recurrence relations of the associated Legendre polynomials describe how each polynomial in the sequence can be obtained from its predecessors.

Some useful recurrence relations of the associated Legendre polynomials in quantum chemistry are:

To derive eq370, we differentiate eq366 with respect to and rearrange the result to give

Substituting eq366 in the RHS of the above equation yields

which can be rearranged to

Collecting coefficients with the same powers of ,

Comparing the equations, we have

which is eq370, where .

To derive eq371, we differentiate eq346c times with respect to to give . Multiplying through by  and substituting eq363a in the resultant equation gives eq371.

 

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Normalisation constant of the associated Legendre polynomials

The normalisation constant ensures that the associated Legendre polynomials are properly scaled, thereby maintaining the probabilistic interpretation of quantum states.

To determine the normalisation constant, we begin by replacing the index with in eq383 and expanding and using the binomial theorem to give:

Since and are polynomials of degrees and , respectively, only the and terms in the summations survive. Simplifying eq384 yields

 

Question

Evaluate .

Answer

Let and so .

To determine , consider . Let and . Then, and . Integrating by parts,

Multiplying through by and substituting eq386 yields

Changing the variable back to , where ,  and , gives

Eq387 is a recurrence relation, where


or equivalently

Substituting eq388 through eq390 in eq387 results in

is the product of odd numbers of . In other words, we can express as the ratio of to the product of even numbers of . The product of even numbers of is the product of the numerators of the RHS of eq388, which is equal to . Therefore, and

 

Substituting eq389 in eq385 and simplifying gives

Therefore, the normalisation constant of the associated Legendre polynomials is

With reference to eq364, the expression for the normalised associated Legendre polynomials is

 

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Legendre Polynomials

Legendre polynomials  are a sequence of orthogonal polynomials that are solutions to the Legendre differential equation:

which can also be expressed as

When , eq332 simplifies to a form that resembles the simple harmonic oscillator equation, which has a power series solution. This implies that we can use to solve eq332 around . Substituting , and  in eq332 yields

To simplify this equation, substitute and for the first sum and second sum, respectively, and then change the indices for both sums back to to give

To satisfy the above equation for all , all coefficients must be zero. Therefore, , which rearranges to

Eq333 is a recurrence relation. If we know the value of , we can use the relation to find . Similarly, if we know , we can find .

Comparing the recurrence relations for even ,

 

Question

Prove that eq334 is consistent with eq333 by induction.

Answer

For , eq334 becomes , which is consistent with eq333 when . Let’s assume eq334 is true for , i.e.,

is consistent with eq333 when .

We need to prove that eq334 holds for , i.e.,

is consistent with eq333 when .

Substituting eq334a in eq334b gives eq333 when .

 

Similarly, mathematical induction proves that the recurrence relations for odd can be expressed as

Hence the general form of the power series is:

To see how eq336 behave for large , we carry out the ratio test for the coefficients. With respect to eq333, the numerator for large . Hence , which implies that . This means that the coefficients will not vanish as increases. In fact, for large , the behaviour of  resembles the Taylor series expansion , which diverges at . Therefore, to ensure that is square-integrable, we need to truncate either one of the series after some finite terms and let all the coefficients of the other series be zero.

 

Question

Can we instead truncate both series of eq336 after some ?

Answer

Since the value of is arbitrary, the sum of two truncated series, each with finite terms, may still have an infinite number of terms. The only way to guarantee that  has finite terms is to truncate one of the series and let , if the odd series is truncated, or , if the even series is truncated, be zero.

 

To truncate either series, we let for the numerator of eq333 so that every successive term in the selected series is zero. The solution to eq332 then becomes two separate equations of eq366, each associated with one truncated series. To further show that these two equations can be combined into one, substitute in eq333 and rearrange it to give:

where for the even series and for the odd series.

Eq337 for some values of are presented in the table below. In contrast with the table above, the coefficients of eq337 are expressed in the reverse order.

Comparing the recurrence relations in the above table, we have

Since , we have . So, eq338 becomes

Substituting in eq339 yields

Since , we have . So eq340 becomes

By convention, the leading coefficient is selected as  (so that ), which when substituted in eq341 gives

Therefore, eq336 can be rewritten as

where for even , for odd  and are known as the Legendre polynomials.

The first few Legendre polynomials are:

 

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Associated Legendre Polynomials

The associated Legendre polynomials are a sequence of orthogonal polynomials that are solutions to the associated Legendre differential equation:

which can also be expressed as

Eq360 can be derived from the Legendre differential equation. It begins with differentiating eq332 times using Leibniz’s theorem to give

where are the Legendre polynomials.

Assuming that , only the first three terms and the first two terms of the first sum and the second sum, respectively, survive. So, eq361 becomes

where .

Let

Substituting , and  in eq362 yields eq360, where

Substituting eq348 in eq363a gives the un-normalised associated Legendre polynomials:

with the normalisation constant given by eq391.

Finally, when , eq360 becomes the Legendre differential equation. Therefore, the associated Legendre differential equation is a generalisation of the Legendre differential equation.

 

Question

If we have assumed that when we differentiate the Legendre differential equation times to obtain the associated Legendre differential equation, does it mean that in the associated Legendre differential equation are restricted to values greater than or equal to two?

Answer

No, the procedure merely demonstrates that the solutions to the associated Legendre differential equation are related to those of the Legendre differential equation by . The allowed values of must be consistent with the solutions to the associated Legendre differential equation. To avoid the trivial solution of , we require that . Thus, can take values of , and while we may choose to differentiate with , the full set of associated Legendre functions exists for .

 

 

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Spherical harmonics

Spherical harmonics  are mathematical functions that arise in problems with spherical symmetry, particularly in the study of atomic orbitals and rotating molecules.

The normalised form of spherical harmonics can be expressed as:

where:

is the polar angle.
is the azimuthal angle.
is the orbital angular momentum quantum number (also known as azimuthal quantum number).
is the magnetic quantum number.
are the associated Legendre polynomials.
is the normalisation constant of the spherical harmonics.

To derive eq400, consider the Schrödinger equation of a particle, such as an electron, that is confined to a spherical surface:

where .

Assuming , we can multiply and divide eq401 by  and , respectively, to give

The first term on the left of eq402 is independent of . If is varied, only the second and third terms are affected. But the sum of these terms is a constant given by the right-hand side of the equation when is varied. Therefore, we can write

By a similar argument, the first term is a constant when changes, and

The constants and are chosen to be consistent with subsequent derivations. The general solution of eq404 is , where is a constant. To find the specific solution, we substitute in eq404 to give . An eigenfunction must be a non-zero function to have non-trivial solutions. It must also be single-valued to satisfy the Born interpretation. Since , we have and , which after normalisation, becomes . If is single-valued, then .

 

Question

How does show that is single-valued?

Answer

A function is considered single-valued if, for every point in its domain, there is a unique value of the function. In mathematical terms, for a given argument , the function should yield a single, well-defined output. Since is the azimuthal angle, which ranges from zero to , the only way to satisfy the single-valued condition is for .

 

Substituting in yields . As , we have and therefore, . In other words, the normalised solution to eq404 is

To solve eq403, we begin by carrying out the differentiation to give

Like the derivation for the quantum harmonic oscillator, we use a change of variable method, with , to solve eq405.

 

Question

Show that .

Answer

Since , we have . Using and the chain rule,

Applying the chain rule again on the first term of RHS of the above equation,  or

 

Substituting , eq406 and eq407 in eq405 yields

Comparing the term  with eq50 and eq131a,

Eq408 is known as the associated Legendre differential equation, whose solutions are the associated Legendre polynomials . The product of and gives the spherical harmonics. If , eq408 becomes the Legendre differential equation:

where .

The derivations of the explicit forms of the Legendre polynomials and the associated Legendre polynomials, along with their respective normalisation constants, are described in previous articles. In this article, we offer an alternative approach to demonstrating how Legendre polynomials and the associated Legendre polynomials are related to each other.

Differentiating the Legendre differential equation times using Leibniz’s theorem gives

Assuming that , only the first three terms and the first two terms of the first sum and the second sum, respectively, survive. So, eq409 becomes

where .

If we let , and substitute , and in eq410, we get eq408, where . In other words, we can derive , and hence , if we know .

 

Question

If we have assumed that when we differentiate the Legendre differential equation times to obtain the associated Legendre differential equation, does it mean that in the associated Legendre differential equation are restricted to values greater than or equal to two?

Answer

No, the procedure merely demonstrates that the solutions to the associated Legendre differential equation are related to those of the Legendre differential equation by . The allowed values of must be consistent with the solutions to the associated Legendre differential equation. To avoid the trivial solution of , we require that . Thus, can take values of , and while we may choose to differentiate with , the full set of associated Legendre functions exists for .

 

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Orthogonality of the associated Legendre polynomials

The orthogonality of the associated Legendre polynomials states that the integral of the product of two distinct associated Legendre polynomials over a specified interval is zero.

It is defined mathematically as:

The values of (the orbital angular momentum quantum number) differ for the two associated Legendre polynomials, while the values of (the magnetic quantum number) are the same. This is because the eigenvalue of an associated Legendre polynomial is a function of .

 

Question

Why are the limits of integration in eq380 from -1 to 1?

Answer

The associated Legendre polynomials are used to describe spherical harmonics, where  and . Therefore, the orthogonality of the associated Legendre polynomials is analysed within the interval of .

 

To prove eq380, we substitute eq364 in the LHS of eq380 to give

where and .

The proof involves carrying out the integral on the RHS of eq381 by parts times. Let and . So and .

We begin with the integration of the RHS of eq381 by parts times. The first integration yields

This implies that . Otherwise, the first integration would be the first of  integrations by parts. Since , the boundary term equals zero and

Let and . Then, and . Repeating the integration by parts a second time, we have

. Using the same logic mentioned in the first integration, and the boundary term again vanishes, resulting in

For subsequent integrations, the boundary term includes , which retains the factor in each term after carrying out the derivatives. Hence, for integrations by parts, the boundary term vanishes after each integration, giving

For the first of integrations by parts, let and . Then, and . We have

Since , the boundary term again vanishes, resulting in

For the second integration by parts till the integration by parts, , where . Therefore, the boundary term vanishes each time. The final integration by parts gives

In other words, for integrations by parts, we have

Using Leibniz’s theorem,

Since is a polynomial of degree , then only when . Similarly, only when , or equivalently, when . These two conditions imply that the only non-zero term in the sum occurs when  and . Eq382 becomes,

which is equivalent to eq380 when .

 

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Orthogonality of the spherical harmonics

The orthogonality of the spherical harmonics states that the integral of the product of two distinct spherical harmonics over a specified interval is zero.

It is defined mathematically as:

Substituting eq400 in eq412 gives

In general, the integral over  is

Since the associated Legendre polynomials are orthogonal to one another, we have

Conditions
zero
zero
zero
non-zero

Therefore,

which is the expression showing the orthonormal property of the spherical harmonics.

 

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