orbital wave function

High-order harmonic generation ( HHG) can be observed as the molecular system is radiated by an intense laser field, and utilizing the molecular HHG, one can image the orbital wave-function of the molecule.

强激光辐照分子体系可以观察到高次谐波发射，利用分子的高次谐波发射可以对分子的轨道波函数信息进行成像。

The Map Analysis of Bonding orbital Wave Function of Fe-Mo-S Cluster the Analogue of the Nitrogenase Fe-Mo-Cofactor

固氮酶Fe-Mo辅基模拟物Fe-Mo-S原子簇成键轨道的波函数图形分析

Based on molecular orbital method and LCAO-MO, the text computes the molecular orbital wave function with the Huckel molecular orbital method, gets the six π bond electron ′ s eigenfunction and eigenvalue of benzene.

本文在分子轨道法和分子轨道的原子线性组合法的基础上采用huckel近似，对苯环的分子轨道波函数进行了计算，得出了苯环的6个π键的原子轨道波函数和本征值。