Vibrational Spectroscopy and Relaxation in Liquids and Aqueous Solutions

威斯康星大学麦迪逊分校的詹姆斯·斯金纳得到了理论和计算化学项目的资助，该项目的研究涉及开发计算液体中溶质的振动线形状和光谱扩散的一般方法。该方法被应用于叠氮离子在水中的测试案例，也被应用于尿素浓缩液。第二个项目涉及计算纯净水和同位素水混合物的红外和拉曼光谱。其他研究正在探索量子校正因子在振动光谱和多原子液体中的振动能量弛豫中的应用。预计这项工作将对海洋学、大气科学和分子生物学等领域产生更广泛的影响。

James Skinner of the University of Wisconsin - Madison is supported by a grant from the Theoretical and Computational Chemistry program for research involving the development of a general methodology for calculating vibrational line shapes and spectral diffusion of solutes in liquids. The methods are being applied to the test case of azide ion in water and, also, to concentrated urea solutions. A second project involves the calculation of infrared and Raman spectra of neat water and isotopic water mixtures. Other research is exploring the use of quantum correction factors in vibrational spectroscopy and vibrational energy relaxation in polyatomic liquids. The work is expected to have a broader impact on fields such as oceanography, atmospheric science and molecular biology.