Molecular dynamics at an energy-level crossing
The authors study survival probability modelizing the molecular predissociation in the Born-Oppenheimer framework. From the mathematical point of view this problem consists of investigation of the semiclassical \(2\times 2\)-matrix Schrödinger operator \[ H := \begin{pmatrix} P_1 & hW \\ hW^\ast & P_2 \end{pmatrix} \] on \(L^2(\mathbb{R})^2\), where \(P_j = h^2 D_x^2+V_j(x)\), \(j=1,2\), \(W=a_0(x)+ia_1(x)h D_x\). Coefficients \(a_0(x)\) and \(a_1(x)\) are analytic and bounded in \(\Gamma:=\{x\in \mathbb{C}: |\Im x|< \varepsilon_0 \sqrt{1+|\Re x|^2} \}\), and real for real \(x\). The potentials \(V_j\) are assumed to be real analytic with a holomorphic extension to \(\Gamma\) and \[ \lim_{\substack{{\Re x \to \pm\infty}\\ {x \in \Gamma}}} V_1 (x) > 0, \quad\lim_{\substack{{\Re x \to -\infty}\\ {x \in \Gamma}}} V_2 (x) > 0,\quad \lim_{\substack{{\Re x \to +\infty}\\ {x \in \Gamma}}} V_2 (x) < 0, \] for some \(x^\ast < 0\) \begin{itemize} \item \(V_1, V_2 > 0\) on \((-\infty,x^\ast)\), \item \(V_1 < 0 < V_2\) on \((x^\ast,0)\), \item \(V_2 < 0 < V_1\) on \((0,+\infty)\), \end{itemize} with \(V_1'(x^\ast)<0, V_1'(0)>0\) and \(V_2'(0)<0\). The authors study the survival amplitude \[ {\mathcal A}_\phi = ( e^{-itH} g(H)\phi, \phi), \] where \(\phi:=(\phi_0,0)\in L^2({\mathbb R})\oplus L^2({\mathbb R})\), \(\phi_0\) is the real-valued normalized eigenfunction of \(P_1\), \(g\) is a cut-off function. It is proved that \[ {\mathcal A}_\phi =e^{-it\rho_{0}}b(h) + h^{\frac23}q_0(t,h) + {\mathcal O}(h\langle ht\rangle^{-\infty}) \] uniformly for \(h>0\) small enough and \(t\in \mathbb R\), where \(b(h) =1+{\mathcal O}(h^{1/3})\). Functions \(q_0\) and \(F\) are calculated explicitly.
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