The spectroscopy and intramolecular vibrational energy redistribution dynamics of HOCl in the v(OH)=6 region, probed by infrared-visible double resonance overtone excitation
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We develop an energy calculator within an online teaching platform to aid citizens and decision-makers understanding an energy system. The model, designed in order to be easily adapted to any energy system at national or regional scale, is presented and ap ...
The electron self-exchange reaction CrCl(OH2)5(2+) + Cr(OH2)6(2+) -> Cr(OH2)(6)(2+) + CrCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum-chemical methods. Geometry and vibrational frequencies of the precursor/successor ...
We consider finite-energy equivariant solutions for the wave map problem from ℝ2+1 to S2 which are close to the soliton family. We prove asymptotic orbital stability for a codimension-two class of initial data which is small with respect to a stronger topo ...
The aim of the present thesis is to investigate several aspects of: the proteins mechanics, interprotein interactions and to study also new techniques, theoretical and technical, to obtain and analyze the force spectroscopy experiments. The first section i ...
Given the large energy required for its electronic excitation, the most important properties of the water molecule are governed by its ground potential energy surface (PES). Novel experiments are now able to probe this surface over a very extended energy r ...
Wave maps are the simplest wave equations taking their values in a Riemannian manifold (M,g). Their Lagrangian is the same as for the scalar equation, the only difference being that lengths are measured with respect to the metric g. By Noether's theorem, s ...
Identification of kinetic models is an important step for the monitoring, control and optimization of chemical and pharmaceutical processes. Furthermore, the availability of a first-principles model often leads to substantial reduction in process developme ...
The Nuclear Magnetic Resonance (NMR) is an extraordinary tool to understand molecular structures. Its main limitation resides in its relatively low sensitivity when compared with other physico-chemical methods such as Mass Spectrometry (MS) or Optical Spec ...
Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...
We report neutron inelastic scattering measurements on the normal and superconducting states of single-crystalline Cs0.8Fe1.9Se2. Consistent with previous measurements on RbxFe2−ySe2, we observe two distinct spin excitation signals: (i) spin-wave excitatio ...