Zhu Xiaosong, Zhang Qingbin, Hong Weiyi, Lan Pengfei, Lu Peixiang
Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan, China.
Opt Express. 2011 Jan 17;19(2):436-47. doi: 10.1364/OE.19.000436.
Two-center interference for heteronuclear diatomic molecules (HeDM) is investigated. The minimum in the high-order harmonic spectrum, as a consequence of the destructive interference, is shifted to lower harmonic orders compared with that in a homonuclear case. This phenomenon is explained by performing phase analysis. It is found that, for an HeDM, the high harmonic spectrum contains information not only on the internuclear separation but also on the properties of the two separate centers, which implies the potential application of estimating the asymmetry of molecules and judging the linear combination of atomic orbitals (LCAO) for the highest occupied molecular orbital (HOMO). Moreover, the possibility to monitor the evolution of HOMO itself in molecular dynamics is also promised.
研究了异核双原子分子（HeDM）的双中心干涉。由于相消干涉，高阶谐波谱中的最小值与同核情况相比，向较低的谐波阶数移动。通过进行相位分析来解释这一现象。研究发现，对于HeDM，高谐波谱不仅包含关于核间距的信息，还包含关于两个独立中心性质的信息，这意味着在估计分子不对称性和判断最高占据分子轨道（HOMO）的原子轨道线性组合（LCAO）方面具有潜在应用。此外，还有望监测分子动力学中HOMO本身的演化。
