化学键
价键理论
自然键轨道
化学物理
原子轨道
共价键
分子轨道
化学
三中心二电子键
阿秒
轨道杂交
非共价相互作用
局域分子轨道
分子动力学
分子轨道理论
计算化学
密度泛函理论
电子
物理
分子
氢键
量子力学
超短脉冲
有机化学
激光器
作者
Sampad Bag,Sankhabrata Chandra,Jayanta Ghosh,Anupam Bera,E. R. Bernstein,Atanu Bhattacharya
标识
DOI:10.1080/0144235x.2021.1976499
摘要
Traditionally, over the last century, approaches used to elucidate the ‘static’ and the ‘dynamic’ nature of chemical bonding have been fundamentally different. The ‘static’ nature of chemical bonding has been explored using either valence bond or molecular orbital theory with the time-independent atomic or molecular orbitals. The ‘dynamic’ nature of chemical bonding, on the other hand, has been explored under the name ‘chemical dynamics’ through the notion of a transition state (rearrangement of nuclei). Understanding of the ‘dynamic’ nature of chemical bonding could, however, be developed through a time-dependent change of atomic and molecular orbitals (or broadly the time-dependent electron density). In the present review article, we have presented our state-of-the-art understanding of attosecond dynamics of chemical bonding from a general chemical point of view. We have demonstrated our viewpoints on dynamics of covalent and noncovalent bonds using both time-dependent natural bond orbital and canonical molecular orbitals. Finally, we have demonstrated the efficacy of high harmonic generation spectroscopic investigation to decipher attosecond charge migration through noncovalent bonds. Several chemically important systems, in which attosecond dynamics can play an important role, are discussed.
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