Concept

Vibronic spectroscopy

Related publications (158)

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

Michele Ceriotti, Mariana Rossi Carvalho

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be ...

Amer Inst Physics2014

Desorption Dynamics of Heavy Alkali Metal Atoms (Rb, Cs) Off the Surface of Helium Nanodroplets

We present a combined ion imaging and density functional theory study of the dynamics of the desorption process of rubidium and cesium atoms off the surface of helium nanodroplets upon excitation of the perturbed 6s and 7s states, respectively. Both experi ...

Amer Chemical Soc2014

Origin of the large anharmonicity in the phonon modes of LiBH4

The dynamics and bonding of the complex hydride LiBH4 have been investigated by vibrational spectroscopy and density functional theory (DFT). The combination of infrared, Raman, and inelastic neutron-scattering (INS) spectroscopies on hydrided and deuterat ...

2013

Quantum state-resolved CH4 dissociation on Pt(111): coverage dependent barrier heights from experiment and density functional theory

Rainer Beck, Li Chen, Hirokazu Ueta

The dissociative chemisorption of CH4 on Pt(111) was studied using quantum state-resolved methods at a surface temperature (Ts) of 150 K where the nascent reaction products CH3(ads) and H(ads) are stable and accumulate on the surface. Most previous experim ...

Royal Society of Chemistry2013

Laser Spectroscopic Study of Cold Host–Guest Complexes of Crown Ethers in the Gas Phase

Thomas Rizzo, Yoshiya Inokuchi

A laser spectroscopic study on the structure and dynamics of cold host–guest inclusion complexes of crown ethers (CEs) with various neutral and ionic species in the gas phase is presented. The complexes with neutral guest species are formed by using supers ...

2013

Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)(3)(bpy)] Interpreted by DFT and TD-DFT Calculations

Amal El Nahhas, Renske Marjan van der Veen

X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...

American Chemical Society2013

Structural and Functional Stochastic Super-Resolution Microscopy

Stefan Geissbühler

Super-resolution fluorescence microscopy is a promising tool with the potential to strengthen our understanding of living processes. Based on the ability to switch fluorophores on and off in an either deterministic or stochastic manner, the fundamental lim ...

EPFL2013

The Role of Ca(BH4)(2) Polymorphs

This study compares the structure and decomposition behaviors of theα,β, and γ polymorphs of Ca(BH 4) 2 for hydrogen storage. Samples with different polymorphic contents are characterized using powder X-ray diffraction and vibrational spectroscopy. Decompo ...

2012

Bright Blue Phosphorescence from Cationic Bis-Cyclometalated Iridium(III) Isocyanide Complexes

Michael Graetzel, Mohammad Khaja Nazeeruddin, Rosario Scopelliti

We report new bis-cyclometalated cationic indium(III) complexes ((CN)-N-boolean AND)(2)Ir(CN-tert-Bu)(2) that have tert-butyl isocyanides as neutral auxiliary ligands and 2-phenylpyridine or 2-(4'-fluoropheny1)-R-pyridines (where R is 4-methoxy, ...

2012

Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene

Thomas James Penfold

Time-resolved photoelectron spectroscopy can obtain detailed information about the dynamics of a chemical process on the femtosecond timescale. The resulting signal from such detailed experiments is often difficult to analyze and therefore theoretical calc ...

American Institute of Physics2012

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