The influence of M…M attraction on nonlinear optical properties of (XMPH3)2 (X = F,Cl; and M = Au,Ag and Cu): A theoretical study |
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| Authors: | Shi‐Ling Sun Guo‐Chun Yang Chun‐Sheng Qin Yong‐Qing Qiu Li‐Kai Yan Zhong‐Min Su Rong‐Shun Wang |
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| Affiliation: | Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, China |
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| Abstract: | It is well known that the aurophilic attraction has great influence on spectra properties. There are certain relationships between spectra and nonlinear optical properties (NLO). Here, XMPH3, (XMPH3)2 (X = F, Cl; M = Au, Ag, and Cu) were taken as the examples to be investigated to study the relationship between NLO and M···M interactions. The NLO properties of XMPH3, (XMPH3)2 (X = F, Cl; M = Au, Ag, and Cu) were carried out with finite field/second‐order Møller–Plesset perturbation theory method. The results show that polarizability tensors of dimers (αtot,d) and second‐order hyperpolarizability tensors of dimers (γtot,d) are significantly larger than αtot,m and γtot,m of corresponding monomers. It indicates that M…M interaction significantly increases αtot,d and γtot,d values. The analysis of the electronic transition shows that the charge transfer along M…M direction play the key role on increasing αtot,d and γtot,d. On the other hand, the βtot is significantly increased by changing ligands and is slightly influenced by M…M interaction. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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| Keywords: | finite field M… M interaction nonlinear optical properties |
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