The effects of pseudo magnetic fields in molecular spectra and scattering
The effects of pseudo magnetic fields in molecular spectra and scattering
复制标题
赝磁场对分子光谱和散射的影响
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
B. Kendrick
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文献类型：
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作者：
B. Kendrick
当考虑圆锥形交叉点或电子角动量时，分子的玻恩-奥本海默方法中会出现伪磁场。这些场不是真正的磁场，但它们具有相同的数学特性，并且可以在分子动力学中产生真正可观察到的效应。引入了一种将这些场效应纳入 Born-Oppenheimer 方法的通用矢量势（规范理论）方法，并将其应用于 H + O{sub 2} 散射和 Na{sub 3}(X) 的振动谱，总角动量为零 (J = 0)。 HO{sub 2} 的散射结果显示，由于源自 HO{sub 2} 中 C{sub 2v} 圆锥形交叉点的螺线管型场，共振能量和寿命发生显着变化。还观察到状态到状态转换概率的显着变化。 Na{sub 3}(X) 的非简并 A{sub 1} 和 A{sub 2} 振动谱显示，由于源自 Na{sub 3} 中 D{sub 3h} 圆锥形交叉点的螺线管型场，能级发生显着变化。这两个例子表明，赝磁场的影响可能很大，在许多情况下必须将其包括在内，以获得理论与实验之间的一致性。新开发的用于处理赝磁场的规范理论技术也与包含真实磁场的影响有关。
Pseudo magnetic fields appear in the Born-Oppenheimer method for molecules when conical intersections or electronic angular momenta are taken into account. These fields are not real magnetic fields but they have the same mathematical properties and can lead to real observable effects in the dynamics of molecules. A general vector potential (gauge theory) approach for including these field effects in the Born-Oppenheimer method is introduced and applied to H + O{sub 2} scattering and the vibrational spectrum of Na{sub 3}(X) for zero total angular momentum (J = 0). The scattering results for HO{sub 2} show significant shifts in the resonance energies and lifetimes due to a magnetic solenoid type field originating from the C{sub 2v} conical intersection in HO{sub 2}. Significant changes in the state-to-state transition probabilities are also observed. The non-degenerate A{sub 1} and A{sub 2} vibrational spectra of Na{sub 3}(X) show significant shifts in the energy levels due to a magnetic solenoid type field originating from the D{sub 3h} conical intersection in Na{sub 3}. These two examples show that the effects of pseudo magnetic fields can be significant and in many cases they must be included in order to obtain agreement between theory and experiment. The newly developed gauge theory techniques for treating pseudo magnetic fields are also relevant for including the effects of real magnetic fields.