Staggering effects in nuclear and molecular spectra
D. Bonatsos, N. Karoussos, C. Daskaloyannis, S. B. Drenska, N. Minkov, P. P. Raychev, R. P. Roussev, J. Maruani
备注：
LaTeX, 16 pages plus 30 figures given in separate .ps files. To appear in the proceedings of the 4th European Workshop on Quantum Systems in Chemistry and Physics (Marly-le-Roi, France, 1999), ed. J. Maruani et al. (Kluwer, Dordrecht)
发表信息：
Prog. Theor. Chem. Phys. 6 : New Trends in Quantum Systems in Chemistry and Physics, ed. J. Maruani, C. Minot, R. McWeeny, Y. G. Smeyers, and S. Wilson, Vol. I (Kluwer, Dordrecht, 2001) p. 393.
It is shown that the recently observed Delta J = 2 staggering effect (i.e. the relative displacement of the levels with angular momenta J, J+4, J+8, ..., relatively to the levels with angular momenta J+2, J+6, J+10, ...) seen in superdeformed nuclear bands is also occurring in certain electronically excited rotational bands of diatomic molecules (YD, CrD, CrH, CoH), in which it is attributed to interband interactions (bandcrossings). In addition, the Delta J = 1 staggering effect (i.e. the relative displacement of the levels with even angular momentum J with respect to the levels of the same band with odd J) is studied in molecular bands free from Delta J = 2 staggering (i.e. free from interband interactions/bandcrossings). Bands of YD offer evidence for the absence of any Delta J = 1 staggering effect due to the disparity of nuclear masses, while bands of sextet electronic states of CrD demonstrate that Delta J = 1 staggering is a sensitive probe of deviations from rotational behaviour, due in this particular case to the spin-rotation and spin-spin interactions.
Molecular Parity Nonconservation in Nuclear Spin Couplings
弱相互作用不守恒宇称，这在许多核和原子现象中是明显的。然而，到目前为止，宇称不守恒还没有在分子中观察到。在这里，我们考虑核自旋相关的宇称不守恒的贡献的分子哈密顿量。这些贡献引起了奇偶非保守的间接核自旋-自旋耦合，这可以区别于奇偶守恒的相互作用，在适当的对称性的分子，包括双原子分子。我们估计耦合的大小，考虑到相对论修正。最后，我们提出并模拟了一个实验来检测奇偶非守恒耦合使用液体或气体状态的零场核磁共振的电取向的分子，并表明$^{1}$ H $^{19}$ F应给出信号的检测范围内的电流原子蒸气室磁强计。
Representing Molecular Ground and Excited Vibrational Eigenstates with Nuclear Densities obtained from Semiclassical Initial Value Representation Molecular Dynamics
Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: a mode-resolved picture and the effect of molecular size
Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics
Production of Spin-Polarized Molecular Beams via Microwave or Infrared Rotational Excitation
Institut für Laser- und Plasmaphysik, Heinrich-Heine-Universität Düsseldorf（杜塞尔多夫海因里希·海涅大学激光与等离子体物理研究所）；Department of Physics, University of Crete（克里特大学物理系）；Institute of Electronic Structure and Lasers, Foundation for Research and Technology-Hellas（希腊基础研究与技术基金会电子结构与激光研究所）
Heisenberg and Dzyaloshinskii-Moriya interactions controlled by molecular packing in tri-nuclear organometallic clusters
受最近合成和理论进展的启发，我们考虑了多核有机金属配合物晶体的磁性。我们计算了Heisenberg对称交换和Dzyaloshinskiii-Moriya反对称交换。我们展示了如何，在自旋轨道耦合的情况下，电子相关和量子干涉的相互作用导致一个准一维的有效自旋模型在一个典型的三核配合物，钼$_3$ S $_7$（dmit）$_3$，尽管其潜在的三维能带结构。我们发现，分子内和分子间的自旋轨道耦合可以导致有效的Dzyaloshinskiii-Moriya相互作用。此外，我们表明，即使是一个孤立的对分子的分子的相对取向控制的Dzyaloshinskiii-Moriya耦合的性质。我们发现，干扰效应也发挥了至关重要的作用，在确定Dzyaloshinskiii-Moriya相互作用。因此，我们认为，多核有机金属配合物代表了一个理想的平台，以调查量子磁体上的Dzyaloshinskiii-Moriya相互作用的影响。
