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Applications: Aqueous Interfaces

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Theory of Sum Frequency Generation Spectroscopy

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 97))

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Abstract

This chapter presents recent applications of the computational SFG analysis for aqueous interfaces. Aqueous interfaces are relevant to a variety of fields in chemistry and engineering, and have been extensively investigated by SFG spectroscopy. Nevertheless, their hydrogen-bonding network and complicated vibrational coupling hinder simple intuitive interpretation of the observed spectra. The aid of MD simulation to analyze the complicated SFG spectra is actually quite powerful. This chapter introduces the results of analysis for various aqueous interfaces led by the author’s group and others, including water, ice, electrolyte aqueous solutions, water-oil and water-membrane interfaces.

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Notes

  1. 1.

    Early phase-sensitive SFG experiments reported a positive tail of Im[χ (2)] at around 3000 cm−1 region [40, 66, 105]. That feature is considered to be an artifact of phase calibration at present [67, 114].

  2. 2.

    Note that the present MD simulation employed the point polarizable model [27] instead of CRK. Therefore, the spectra and structure may not coincide with those of the CRK model in other parts.

  3. 3.

    One may wonder that the net dipole in the FSS cancel and thus no signal is generated. Even though one considers the FSS of an ion as a quadrupole consisting of opposite dipoles, as illustrated in Fig. 9.10b, the net negative contribution still remains at an arbitrary threshold \(\hat {z}_{\text{thres}}\). This mechanism is same with the χ IQB term of the quadrupole contribution in Appendix A.1.

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    Akihiro Morita

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Morita, A. (2018). Applications: Aqueous Interfaces. In: Theory of Sum Frequency Generation Spectroscopy. Lecture Notes in Chemistry, vol 97. Springer, Singapore. https://doi.org/10.1007/978-981-13-1607-4_9

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