0

I'm currently self-studying quantum mechanics and have encountered a challenge regarding higher angular momentum wave functions $\phi(r)$ on whether the corresponding Schrödinger equation has a bound state or not. I've searched through textbooks and online resources, but I'm still confused.
To illustrate my question, I'm considering a 3D Hamiltonian with a simple negative radial potential. I'm using the reduced form of the Schrödinger equation where $u(r)= r \phi(r)$: $$-u^{\prime \prime}(r) + \frac{\ell(\ell+1)}{r^2} u(r) +V(r)u(r) = Eu(r) \, .$$ Here, the nonnegative integer $l$ represents the angular momentum and also,the potential $V$ is given by \begin{equation} \label{mixpot} V(r) = \left\{ \begin{aligned} & 0 \;\;\; &\text{if} \quad & 0\leq r \leq r_0\\ -&\frac{c}{r^a} &\text{if} \quad & r>r_0 \end{aligned}\;,\right. \end{equation} where $a\geq 2$. For instance, consider $\ell=1$, i.e. a $p$-wave. Then, we will have a strong repulsive (positive) potential $\frac{2}{r^2}$ near to the origin and a negtive potential decaying to zero at infinity. (The situation is somehow resembles to the Lennard-Jones potential.)
Given this situation, if naïvely we consider $E=-k^2$ as a candidate for a bound state, something peculiar will happen. The solution of ODE before the point $r_0$ with a natural Dirichlet boundary condition $u(0)=0$ will be: $$ u(r)=\frac{\sqrt{i}\sqrt{\frac{2}{\pi}} c_1(k r \cosh (k r)-\sinh (k r))}{k r \sqrt{ k }} \, , $$ where $c_1$ is an arbitrary constant. As it is clear, it has a real and complex value. For the rest $r > r_0$, $u(r)$ will be only a real function. (For example in the case $a=2$, it becomes a Bessel ODE.)
My question is: How should I match the solution at $r=r_0$? Should I set the complex part to zero, implying that the solution before $r_0$ implying that the only admissible solution is zero? (Because we have to put $c_1 = 0$) Or, was my initial assumption of $E=-k^2$ incorrect and I should consider $E=k^2$, i.e. a resonance?
I'm trying to understand the intuition behind this. It appears that a positive potential doesn't yield a bound state, but when it becomes negative at some point, it can. This situation is similar to the Lennard-Jones potential. Does the Lennard-Jones potential produce a bound state, and if so, how? I'd greatly appreciate any help and insights on this matter!

Qmechanic
  • 201,751
Re_Born
  • 21
  • 2
  • I do not understand how the quantity $k$ appears in the derivations. How does it relate to energy? Do you substitute something into the radial Schrod. eq? – Artem Alexandrov Nov 03 '23 at 14:36
  • To develop some intuition, it seems natural to consider "3D quantum well": $V(r)=-V_0$ if $r<a$ and $V(r)=0$ if $r>a$. In 1D bound state alwas exists (Dirac delta potential is the simplest illustration), in 2D bound state has exponentially small energy, in 3D the situation is more complicated. – Artem Alexandrov Nov 03 '23 at 14:38
  • I'm not sure I understand why you think matching the boundary condition forces $c_1=0$. One can absorb the $\sqrt{i}$ into the constant $c_1$, making a new constant $\tilde{c}_1$, which can be a real number. Can you clarify? – march Nov 03 '23 at 15:36
  • @ArtemAlexandrov Thanks for your comment. First, $E= -k^2$ to have a negative energy and then, get a bound state. Second, if we have a negative potentail for $r<a$, of course we easily have a bound state; like every other negative potentail. The whole point is absence of any negative potential for small $r$. – Re_Born Nov 03 '23 at 16:11
  • @march Thank you for your comment. The choice of $c_1$ comes from the second boundary condition that we did not impose. Consider for example $u'(0)=1$. Then, $c_1$ is real, as far as I understood. So, we cannot choose a complex constant to absorb the complex part – Re_Born Nov 03 '23 at 16:16
  • I still don't understand. The solution you've written is for the case $u(0)=0$, which is fine. Then, suppose the function for $r>r_0$ has the real value $A$ at $r_0$. Then, we set $u(r_0)=A$ and solve for $c_1$, which will be complex but will render the solution real. How is this a problem exactly? I'm still not clear on the question I guess. – march Nov 03 '23 at 16:53
  • Well, the solution I wrote is valid for any $r<r_0$ (I took the answer from Wolframalpha). That solution has a real and complex part and it is $r$ times the wave function. We cannot consider the complex part of the solution equal to zero, because it is part of the (scattering) wave or we cannot consider $c_1$ is a complex number, either. It is a real number, as far as I know – Re_Born Nov 03 '23 at 17:02
  • 1
    @Re_Born , 1) solve Schrod eq. in domain $r<r_0$, the solution is linear combination of 1st & 2nd kind Bessel functions (I mean $J_n$ and $Y_n$ functions), 2) solve Schrod equation in domain $r>r_0$. In domain $r<r_0$ you have 2 contants to be determined. The first constant is 0, because wavefunction should be finite at $r=0$. The second constant is defined by matching wavefunctions + their derivatives in $r<r_0$ and $r>r_0$ domain. I can not obtain the mentioned in your answer solution. – Artem Alexandrov Nov 04 '23 at 15:30
  • @Re_Born you obtain the complex constants because you substitute $E=-k^2$ into the equation. But the common situation is to use $E=k^2$ and then investigate the spectrum with help of boundary conditions matching/finiteness/etc. The substitution $E=k^2$ doest not mean that you consider the resonance. – Artem Alexandrov Nov 04 '23 at 15:34
  • @ArtemAlexandrov It seems that I haven't understood a very important point. Don't we need always negative energy to have a bound state? – Re_Born Nov 04 '23 at 16:27
  • @Re_Born when you substitute explicitly $E=-k^2$, you imply an existence of bound state. But how is it possible if you solve the general equation? In my view, you have to solve the general problem and then investigate when a bound state exist – Artem Alexandrov Nov 04 '23 at 18:42
  • @ArtemAlexandrov Well, we can choose the constant $c$ in the definition of potential, such that we have (even infinitly many) bound states. This is the trivial part. Now, the question is how to match the wave function given the situation. – Re_Born Nov 04 '23 at 19:56

1 Answers1

0

First: check the discussion of bound state here

We have a quantum particle in the potential $$V(r)=\begin{cases}0,\quad r<r_0, \\ -c/r^a,\quad r>r_0\end{cases}$$ with $a\geq 2$. Such potential admits the separation of variables, so we use the ansatz $f(r)=ru(r)$ for the radial part of Schrodinger equation, $$-\frac{\hbar^2}{2m}\frac{d^2}{dr^2}\left(ru\right)+\left(\frac{l(l+1)}{2mr^2}+V(r)\right)(ru)=ru(r)E.$$ Denoting $k^2=2mE/\hbar^2$, we find $$\frac{d^2u}{dr^2}+\frac{2}{r}\frac{du}{dr}+\left(k^2-\frac{l(l+1)}{r^2}-V_{\text{eff}}(r)\right)u(r)=0,$$ where we denote $V_{\text{eff}}=2mV(r)/\hbar^2$. In this equation we perform change of variables, $z=kr$, so $$\frac{d^2u}{dr^2}=k^2\frac{d^2u}{dz^2},$$ which gives us $$k^2\frac{d^2u}{dz^2}+\frac{2k}{z}\frac{du}{dz}+\left(1-\frac{l(l+1)}{z^2}+\frac{V_{\text{eff}}}{z^2}\right)u=0.$$ Now we solve in the domain $r<r_0$, where $V_{\text{eff}}\equiv 0$. The solution consists of two spherical Bessel functions, $$u(r)=Aj_l(z)+By_l(z).$$ It is known that the function $y_l(z)$ is divergent at zero, so $\boxed{u_{<}(z)=j_l(z)}$. Now we solve at $r>r_0$ domain. The equation becomes $$\frac{d^2u}{dr^2}+\frac{2}{r}\frac{du}{dr}+\left(k^2-\frac{l(l+1)}{r^2}+\frac{c}{r^a}\right)u=0,$$ where we absorb some constants into the definition of $c$. For simplicity, let us consider the special case $a=2$. In this case, we still have spherical Bessel functions, $$u_{>}(z)=Cj_n(z)+By_n(z),\quad n=\frac{1}{2}\left(-1+\sqrt{(2l+1)^2-4c}\right).$$ Now we match functions $u_{<}(z)$ and $u_{>}(z)$ at $r=r_0$, $$u_{>}(kr_0)=u_{<}(kr_0),$$ $$\left.u_{>}'(kr)\right|_{r_0}=\left.u_{<}'(kr)\right|_{r_0}.$$ The first equation gives us $$j_l(z_0)=Aj_n(z_0)+By_n(z_0),$$ the second equation gives us $$\frac{lj_l(z_0)}{z_0}-j_{l+1}(z_0)=\frac{n(Aj_n(z_0)+By_n(z_0))}{z}-(Aj_{n+1}(z_0)+By_{n+1}(z_0))$$ where we denote $z_0\equiv kr_0$. It the system of two linear equations for two variables, $A$ and $B$. After some tedious derivations, we find $$A=\frac{j_l(z_0)y_n(z_0)-nj_l(z_0)y_n(z_0)-z_0j_l(z_0)y_{n+1}(z_0)-z_0j_{l+1}(z_0)y_n(z_0)}{z_0j_n(z_0)y_{n+1}(z_0)-z_0j_{n+1}(z_0)y_n(z_0)},$$ $$B=-\frac{lj_l(z_0)j_{n}(z_0)-nj_l(z_0)j_n(z_0)+z_0j_l(z_0)j_{n+1}(z_0)-z_0j_{l+1}(z_0)j_{n}(z_0)}{z_0j_n(z_0)y_{n+1}(z_0)-z_0j_{n+1}(z_0)y_n(z_0)}.$$ Having defined the coefficients, we take the equation $j_l(z_0)=Aj_n(z_0)+By_n(z_0)$ and set $l=1$. It gives $$j_l(z_0)=\frac{\sin z_0}{z_0^2}-\frac{\cos z_0}{z_0}.$$ At this stage I can not add more. In my view, you should solve the equation $j_l(z_0)=Aj_n(z_0)+By_n(z_0)$ for $z_0$, i.e. for $k$.