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View article: Rovibrational dynamics of the quasistructural N2 dimer
Rovibrational dynamics of the quasistructural N2 dimer Open
Although the collision-induced absorption spectrum of the nitrogen gas is known in considerable detail, little has been learned experimentally about the structural, dynamical, and rovibrational characteristics of the nitrogen dimer itself.…
View article: Indirect Probing of Light-Induced Nonadiabatic Dynamics in Lossy Nanocavities
Indirect Probing of Light-Induced Nonadiabatic Dynamics in Lossy Nanocavities Open
Light-induced nonadiabatic effects can arise from the interaction of a molecule with the quantized electromagnetic field of a Fabry--P\'erot or plasmonic nanocavity. In this context, the quantized radiation field mixes the vibrational, rot…
View article: Impact of dipole self-energy on cavity-induced nonadiabatic dynamics
Impact of dipole self-energy on cavity-induced nonadiabatic dynamics Open
The coupling of matter to the quantized electromagnetic field of a plasmonic or optical cavity can be harnessed to modify and control chemical and physical properties of molecules. In optical cavities, a term known as the dipole self-energ…
View article: Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description
Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description Open
The use of cavities to impact molecular structure and dynamics has become popular. As cavities, in particular plasmonic nanocavities, are lossy and the lifetime of their modes can be very short, their lossy nature must be incorporated into…
View article: Classical and quantum light-induced non-adiabaticity in molecular systems
Classical and quantum light-induced non-adiabaticity in molecular systems Open
The exchange of energy between electronic and nuclear motion is the origin of non-adiabaticity and plays an important role in many molecular phenomena and processes. Conical intersections (CIs) of different electronic potential energy surf…
View article: Impact of Cavity on Molecular Ionization Spectra
Impact of Cavity on Molecular Ionization Spectra Open
Ionization phenomena are widely studied for decades. With the advent of cavity technology, the question arises how quantum light affects molecular ionization. As the ionization spectrum is recorded from the neutral ground state, it is usua…
View article: Quantum Nuclear Delocalization and its Rovibrational Fingerprints
Quantum Nuclear Delocalization and its Rovibrational Fingerprints Open
Quantum mechanics dictates that nuclei must undergo some delocalization. In this work, emergence of quantum nuclear delocalization and its rovibrational fingerprints are discussed for the case of the van der Waals complex . The equilibrium…
View article: Quantum Nuclear Delocalization and its Rovibrational Fingerprints
Quantum Nuclear Delocalization and its Rovibrational Fingerprints Open
Quantum mechanics dictates that nuclei must undergo some delocalization. In this work, emergence of quantum nuclear delocalization and its rovibrational fingerprints are discussed for the case of the van der Waals complex . The equilibrium…
View article: Practical guide to the statistical mechanics of molecular polaritons
Practical guide to the statistical mechanics of molecular polaritons Open
A theoretical approach aimed at the quantum statistical mechanics of a molecular ensemble coupled to a lossless cavity mode is presented. A canonical ensemble is considered and an approximate formula is devised for the Helmholtz free energ…
View article: Parity-pair-mixing effects in nonlinear spectroscopy of HDO
Parity-pair-mixing effects in nonlinear spectroscopy of HDO Open
A non-linear spectroscopic study of the HDO molecule is performed in the wavelength range of 1.36–1.42 m using noise-immune cavity-enhanced optical-heterodyne molecular spectroscopy (NICE-OHMS). More than 100 rovibrational Lamb dips are…
View article: Radiative Emission of Polaritons Controlled by Light-Induced Geometric Phase
Radiative Emission of Polaritons Controlled by Light-Induced Geometric Phase Open
Polaritons - hybrid light-matter states formed in cavity - strongly change the properties of the underlying matter. In optical or plasmonic nanocavities, polaritons decay by radiative emission of the cavity, which is accessible experimenta…
View article: HIGH-RESOLUTION FTIR SPECTROSCOPY OF BENZALDEHYDE IN THE FAR-INFRARED REGION: PROBING THE ROTATIONAL BARRIER
HIGH-RESOLUTION FTIR SPECTROSCOPY OF BENZALDEHYDE IN THE FAR-INFRARED REGION: PROBING THE ROTATIONAL BARRIER Open
A discrepancy between theoretical and experimental values of the rotational barrier in benzaldehyde has been observed, which was attributed to inaccurate experimental results in part.$\\footnote{I.A. Godunov, V.A. Bataev, A. V. Abramenkov,…
View article: Topological aspects of cavity‐induced degeneracies in polyatomic molecules
Topological aspects of cavity‐induced degeneracies in polyatomic molecules Open
Conical intersections are degeneracies between multidimensional potential energy surfaces of molecular systems. It is well known that, besides these phenomena significantly modify the spectroscopic and dynamical properties of molecules, th…
View article: Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde
Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde Open
Nonadiabatic coupling is absent between the electronic ground X and first excited (singlet) A states of formaldehyde. As laser fields can induce conical intersections between these two electronic states, formaldehyde is particularly suitab…
View article: Exactly solvable 1D model explains the low-energy vibrational level\n structure of protonated methane
Exactly solvable 1D model explains the low-energy vibrational level\n structure of protonated methane Open
A new one-dimensional model is proposed for the low-energy vibrational\nquantum dynamics of CH5+ based on the motion of an effective particle confined\nto a 60-vertex graph ${\\Gamma}_{60}$ with a single edge length parameter.\nWithin this…
View article: The simplest model to explain the vibrational level structure of protonated methane
The simplest model to explain the vibrational level structure of protonated methane Open
A new one-dimensional model is proposed for the low-energy vibrational quantum dynamics of CH5+ based on the motion of an effective particle confined to a 4-regular (quartic) 60-vertex metric graph ${\Gamma}_{60}$ with a single edge length…
View article: Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane
Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane Open
We present a simple, one-dimensional, exactly solvable model which explains not one but the first 60 vibrational eigenstates of the 6-atom molecule CH5+.
View article: The rovibrational Aharonov–Bohm effect
The rovibrational Aharonov–Bohm effect Open
The Aharonov–Bohm effect helps to explain experimentally measurable high-resolution spectra and quantum dynamics of a class of molecules.
View article: Born–Oppenheimer approximation in optical cavities: from success to breakdown
Born–Oppenheimer approximation in optical cavities: from success to breakdown Open
The coupling of a molecule and a cavity induces nonadiabaticity in the molecule which makes the description of its dynamics complicated. For polyatomic molecules, reduced-dimensional models and the use of the Born-Oppenheimer approximation…
View article: Quantum light-induced nonadiabatic phenomena in the absorption spectrum of formaldehyde: Full- and reduced-dimensionality studies
Quantum light-induced nonadiabatic phenomena in the absorption spectrum of formaldehyde: Full- and reduced-dimensionality studies Open
The coupling of a molecule to a cavity can induce conical intersections of the arising polaritonic potential energy surfaces. Such intersections give rise to the strongest possible nonadiabatic effects. By choosing an example that does not…
View article: Born–Oppenheimer approximation in optical cavities: from success to breakdown
Born–Oppenheimer approximation in optical cavities: from success to breakdown Open
The coupling of a molecule and a cavity induces nonadiabaticity in the molecule which makes the description of its dynamics complicated.
View article: Born-Oppenheimer approximation in optical cavities: from success to\n breakdown
Born-Oppenheimer approximation in optical cavities: from success to\n breakdown Open
The coupling of a molecule and a cavity induces non-adiabaticity in the\nmolecule which makes the description of its dynamics complicated. For\npolyatomic molecules, reduced-dimensional models and the use of the\nBorn-Oppenheimer approxima…
View article: Striking Generic Impact of Light-Induced Non-Adiabaticity in Polyatomic Molecules
Striking Generic Impact of Light-Induced Non-Adiabaticity in Polyatomic Molecules Open
Non-adiabaticity, i.e., the effect of mixing electronic states by nuclear motion, is a central phenomenon in molecular science. The strongest nonadiabatic effects arise due to the presence of conical intersections of electronic energy surf…
View article: Striking light-induced nonadiabatic fingerprint in the low-energy vibronic spectra of polyatomic molecules
Striking light-induced nonadiabatic fingerprint in the low-energy vibronic spectra of polyatomic molecules Open
Nonadiabaticity, i.e., the effect of mixing electronic states by nuclear motion, is a central phenomenon in molecular science. The strongest nonadiabatic effects arise due to the presence of conical intersections of electronic energy surfa…
View article: Quasistructural molecules
Quasistructural molecules Open
The concept of quasistructural molecules is introduced. For quasistructural molecules (a) the notion of a static equilibrium structure, corresponding to a minimum on the potential energy surface of the molecule, loses its strict meaning, (…
View article: VIBRATIONAL QUANTUM GRAPHS AND THEIR APPLICATION TO THE QUANTUM DYNAMICS OF CH5+
VIBRATIONAL QUANTUM GRAPHS AND THEIR APPLICATION TO THE QUANTUM DYNAMICS OF CH5+ Open
Only old IR and no MW data exist for this molecule.\\footnote{Friedman \\& Turkevich, J. Chem. Phys. \\textbf{17}, 1012 ff. (1949); McMurry, Thornton \\& Condon, J. Chem. Phys. \\textbf{17}, 918 ff. (1949); McMurry \\& Thornton, J. Chem. P…
View article: HIGH RESOLUTION FTIR SPECTROSCOPY OF TRISULFANE HSSSH: A CANDIDATE FOR DETECTING PARITY VIOLATION IN CHIRAL MOLECULES
HIGH RESOLUTION FTIR SPECTROSCOPY OF TRISULFANE HSSSH: A CANDIDATE FOR DETECTING PARITY VIOLATION IN CHIRAL MOLECULES Open
The measurement of the parity violating energy difference $Delta$$_{pv}$emph{E} between the enantiomers of chiral molecules is among the major current challenges in high resolution spectroscopy and physical-chemical stereochemistry.footnot…
View article: A COMBINED GIGAHERTZ AND TERAHERTZ SYNCHROTRON-BASED FOURIER TRANSFORM INFRARED SPECTROSCOPIC INVESTIGATION OF ORTHO-D-PHENOL
A COMBINED GIGAHERTZ AND TERAHERTZ SYNCHROTRON-BASED FOURIER TRANSFORM INFRARED SPECTROSCOPIC INVESTIGATION OF ORTHO-D-PHENOL Open
Tunneling switching is a fundamental phenomenon of interest in molecular quantum dynamics including also chiral molecules and parity violation.footnote{M. Quack , textit{Fundamental Symmetries and Symmetry Violations from High-resolution S…