Comparison of linear and 2D IR spectra in the presence of fast exchange

Article Abstract:

A study conducting the comparison of 2D IR and linear IR spectra of a system undergoing fast hydrogen-bond exchange that gives rise to coherence transfer was conducted. The transfer rates given are equal within experimental error to the kinetic constants found from the T dependence of the 2D IR signal confirming that population redistributed is the dominant mechanism of coherence transfer.

Hydrogen bonding, Hydrogen bonds, Infrared spectroscopy, Coherence (Optics)

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Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2)

Article Abstract:

A new method is described for optimizing minimal energy conical intersection (MECI), which is based on a sequential penalty constrained optimization in conjunction with a smoothing function. This method is applied for optimizing the MECI geometries by using the multistate formulation of second-order multireference perturbation theory (MS-CASPT2).

Perturbation (Mathematics), Chemical thermodynamics

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Application of principal component analysis in ellipsometric spectra

Article Abstract:

The principal component analysis (PCA) is a useful tool analyzes large numbers of ellipsometric spectra. PCA is a statistical technique that reduces a large set of correlated variables to a small number of uncorrelated principal components.

Principal components analysis, Ellipsometry

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