The {\it ab initio} calculation of spectra of open shell diatomic molecules
作者： Laura K. McKemmish , Sergei N Yurchenko , Jonathan Tennyson , Lorenzo Lodi
DOI: 10.1088/0953-4075/49/10/102001
关键词: Spectroscopy 、 Diatomic molecule 、 Quantum mechanics 、 Ab initio 、 Electric dipole transition 、 Electronic structure 、 Physics 、 Open shell 、 Spectral line 、 Perturbation theory
摘要: The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually straightforward. On the other hand, open-shell lead more complicated spectral and, moreover, often appear as a manifold closely lying states, leading perturbations with even larger complexity. This especially true when at least one atoms transition metal. Traditionally these complex cases have been analysed using approaches based on perturbation theory, semi-empirical parameters determined by fitting data. Recently needs two rather diverse scientific areas driven demand for improved models systems an \emph{ab initio} approach, are ultracold chemistry astrophysics "cool" stars, brown dwarfs most recently extrasolar planets. However, structure combined accuracy requirements high-resolution spectroscopy render such approach particularly challenging. review describes recent progress in developing methods directly solving effective Schr\"odinger equation molecules, focus containing transtion It considers four aspects problem: 1. problem, 2. Non-perturbative treatments curve couplings, 3. solution nuclear motion equation, 4. generation accurate electric dipole intensities. Examples applications used illustrate issues.
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