He–He chemical bonding in high-frequency intense laser fields
He–He chemical bonding in high-frequency intense laser fields
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DOI：
10.1088/0953-4075/37/15/010
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
Tomokazu Yasuike;Kiyohiko Someda
中科院分区：
文献类型：
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作者：
Tomokazu Yasuike;Kiyohiko Someda
在Kramers-Henneberger(KH)高频近似的基础上，对强激光作用下的He2分子轨道进行了从头算计算。势能曲线很吸引人，表明形成了He-He化学键。He-He化学键的形成归因于KH分子轨道性质的变化。强激光场引起一种KH原子轨道的SP杂化。杂化程度取决于核间距离，在平衡核间距离附近达到最大。这种杂交分别显著增强和削弱了1σg/1σu KH分子轨道的成键/反键特征。
On the basis of the Kramers–Henneberger (KH) high-frequency approximation, we carried out an ab initio molecular orbital calculation for He2 in intense laser fields. The potential energy curve is found to be attractive, indicating that a He–He chemical bond is formed. The formation of the He–He chemical bond is ascribable to changes in the nature of KH molecular orbitals. Intense laser fields cause a kind of sp hybridization of KH atomic orbitals. The degree of the hybridization depends on the internuclear distance, and reaches a maximum at around the equilibrium internuclear distance. This hybridization remarkably strengthens/weakens the bonding/anti-bonding character of the 1σg/1σu KH molecular orbitals, respectively.