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Valence orbital method of calculating harmonic emission from diatomic molecule |
| Wang Yu-Quan(王玉铨)†, Chen De-Ying(陈德应), Xia Yuan-Qin(夏元钦), Fan Rong-Wei(樊荣伟), and Lu Fa-Ming(卢发铭) |
| National Key Laboratory of Tunable Laser Technology, Harbin Institute of Technology, Harbin 150001, China |
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Abstract We present a valence orbital method of calculating high-order harmonic generation from a diatomic molecule with arbitrary orientation by using a space rotation operator. We evaluate the effects of each valence orbital on harmonic emissions from N2 and O2 molecules in detail separately. The calculation results confirm the different properties of harmonic yields from N2 and O2 molecules which are well consistent with available experimental data. We observe that due to the orientation dependence of $\sigma$ and $\pi$ orbitals, the bonding orbital ($\sigma _{2pz})^2$ of N2 determines the maximum of harmonic emission when the molecular axis of N2 is aligned parallel to the laser vector, and the magnitude of the high harmonic signal gradually weakens with the orientation angle of molecular axis increasing. But for O2 molecule the antibonding orbitals ($\pi _{2py}^\ast )^1$ and ($\pi _{2pz}^\ast )^1$ contribute to the maximum of harmonic yield when O2 is aligned at 45$^{\circ}$ and bonding orbitals ($\pi _{2py} )^2$ and ($\pi _{2pz} )^2$ slightly influence the orientation angle of maximum of harmonic radiation not exactly at 45$^{\circ}$.
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Received: 16 January 2009
Revised: 14 July 2009
Accepted manuscript online:
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PACS:
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33.80.Be
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(Level crossing and optical pumping)
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42.65.Ky
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(Frequency conversion; harmonic generation, including higher-order harmonic generation)
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31.15.xw
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(Valence bond calculations)
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| Fund: Project supported by the National
Natural Science Foundation of China (Grant Nos.~10774033, 60878018
and 10674036), the Program of Excellent Team in Harbin Institute of
Technology, and the Program for New Century Excellent Talents in
University (NCET), China (Grant No.~NCET-04-0319). |
Cite this article:
Wang Yu-Quan(王玉铨), Chen De-Ying(陈德应), Xia Yuan-Qin(夏元钦), Fan Rong-Wei(樊荣伟), and Lu Fa-Ming(卢发铭) Valence orbital method of calculating harmonic emission from diatomic molecule 2010 Chin. Phys. B 19 023203
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