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Heng-Qing Wu, Rong-Lin Zhong, Yu-He Kan, Shi-Ling Sun, Min Zhang, Hong-Liang Xu and Zhong-Min Su After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF Journal of Computational Chemistry 34

Version of Record online: 3 JAN 2013 | DOI: 10.1002/jcc.23220

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A physical method of external electric field (Eext) is put forward to investigate the HArF structure. The NBO analyses show that the charges of the F atom range from –0.961 to –0.771, and the charges of H atoms range from 0.402 to 0.246. Due to the weakened charge transfer, the first hyperpolarizabilities range from 4078 to 1087 au, which indicates that first hyperpolarizability can be modulated by controlling the HArF structure.

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