Concept
Spectroscopie vibrationnelle
Publications associées (158)
Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion
The atomic motion controls important properties of materials, such as thermal transport, phase transitions, and vibrational spectra. However, simulating the ionic dynamics is exceptionally challenging when quantum fluctuations are relevant (e.g., at low te ...
AMER PHYSICAL SOC2023High-Throughput Multiplexed Infrared Spectroscopy of Ion Mobility-Separated Species Using Hadamard Transform
Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Ali H Abikhodr, Vasyl Yatsyna
Coupling vibrational ion spectroscopy with highresolution ion mobility separation offers a promising approach for detailed analysis of biomolecules in the gas phase. Improvements in the ion mobility technology have made it possible to separate isomers with ...
AMER CHEMICAL SOC2022Methylidyne Adsorption on Pt(211) Probed by Reflection Absorption Infrared Spectroscopy (RAIRS)
Rainer Beck, Ana Gutiérrez González, Harmina Vejayan
Methylidyne, CH(ads), adsorbed on a Pt(211) surface and its interaction with chemisorbed hydrogen atoms was studied by reflection absorption infrared spectroscopy (RAIRS). Methylidyne was formed on Pt(211) by methane dissociation from a molecular beam foll ...
2022Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations
Jiri Vanicek, Tomislav Begusic
Understanding light-induced processes in biological and human-made molecular systems is one of the main goals of physical chemistry. It has been known for years that the photoinduced dynamics of atomic nuclei can be studied by looking at the vibrational su ...
2021Ab initio semiclassical evaluation of vibrationally resolved electronic spectra with thawed Gaussians
Jiri Vanicek, Tomislav Begusic
Vibrationally resolved electronic spectra of polyatomic molecules provide valuable information about the quantum properties of both electrons and nuclei. This chapter reviews the recent progress in ab initio semiclassical calculations of such spectra, base ...
Elsevier2021Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics
Jiri Vanicek, Tomislav Begusic
Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial vibrational states ...
2021Broadband visible two-dimensional spectroscopy of molecular dyes
Majed Chergui, Andre Al Haddad, Lars-Hendrik Mewes, Rebecca Ann Ingle
Two-dimensional Fourier transform spectroscopy is a promising technique to study ultrafast molecular dynamics. Similar to transient absorption spectroscopy, a more complete picture of the dynamics requires broadband laser pulses to observe transient change ...
AMER INST PHYSICS2021Importance of Long-Range Channel Sr Displacements for the Narrow Emission in Sr[Li2Al2O2N2]:Eu2+ Phosphor
The recently discovered Sr[Li2Al2O2N2]:Eu2+ red phosphor, candidate for the next generation of eco-efficient white light-emitting diodes, exhibits excellent emission spectral position and exceptionally small linewidth. It belongs to the UCr4C4-structure fa ...
WILEY-V C H VERLAG GMBH2021