Irén Simkó
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View article: Intermolecular bending states and tunneling splittings of water trimer from rigorous 9D quantum calculations: II. Characterization of the states
Intermolecular bending states and tunneling splittings of water trimer from rigorous 9D quantum calculations: II. Characterization of the states Open
In a recent work we reported on the computation of intermolecular bending states in water trimer, a 9D problem when the monomers are treated as rigid and the intermonomer distances are fixed. In this paper we present the results of an effo…
View article: High-resolution leak-out spectroscopy of HHe<sub>2</sub><sup>+</sup>
High-resolution leak-out spectroscopy of HHe<sub>2</sub><sup>+</sup> Open
Applying a novel and universal action spectroscopic technique, called leak-out spectroscopy, this paper revisits the ν 3 proton shuttle motion of the symmetric linear molecule He–H + –He.
View article: H2O Trimer: Rigorous 12D Quantum Calculations of Intermolecular Vibrational States, Tunneling Splittings, and Low-Frequency Spectrum
H2O Trimer: Rigorous 12D Quantum Calculations of Intermolecular Vibrational States, Tunneling Splittings, and Low-Frequency Spectrum Open
Water trimer, as the smallest water cluster in which the three-body interactions can manifest, is arguably the most important hydrogen-bonded trimer. We present the methodology that for the first time allows rigorous twelve-dimensional (12…
View article: Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum
Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum Open
We present the computational methodology that enables the first rigorous nine-dimensional (9D) quantum calculations of the intermolecular bending states of the water trimer, as well as its low-frequency spectrum for direct comparison with …
View article: Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum
Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum Open
We present the computational methodology that enables the first rigorous nine-dimensional (9D) quantum calculations of the intermolecular bending states of the water trimer, as well as its low-frequency spectrum for direct comparison with …
View article: HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and intermolecular bases
HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and intermolecular bases Open
We present fully coupled, full-dimensional quantum calculations of the inter- and intramolecular vibrational states of HCl trimer, a paradigmatic hydrogen-bonded molecular trimer. They are performed utilizing the recently developed methodo…
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: A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the <scp>CH</scp><sub>3</sub>X (X = F, Cl, Br, I) molecules
A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the <span>CH</span><sub>3</sub>X (X = F, Cl, Br, I) molecules Open
Motivated by recent experiments, the laser‐induced alignment‐and‐orientation (A&O) dynamics of the prolate symmetric top CH 3 X (X = F, Cl, Br, I) molecules is investigated, with particular emphasis on the effect of halogen substitution on…
View article: Manipulation of Rotational States With Varying Pulse Parameter: Achieving High Molecular Alignment and Orientation for CH3F
Manipulation of Rotational States With Varying Pulse Parameter: Achieving High Molecular Alignment and Orientation for CH3F Open
Increasing interest in the fields of high-harmonics generation, laser-induced chemical reactions, and molecular imaging of gaseous targets demands high molecular alignment and orientation (AnO). In this work, we examine the critical role o…
View article: A quantum-chemical perspective on the laser-induced alignment and orientation dynamics of the CH$_3$X (X = F, Cl, Br, I) molecules
A quantum-chemical perspective on the laser-induced alignment and orientation dynamics of the CH$_3$X (X = F, Cl, Br, I) molecules Open
The laser-induced alignment-and-orientation (A&O) dynamics of the prolate symmetric top CH$_3$X (X = F, Cl, Br, I) molecules is investigated, with particular emphasis on the effect of halogen substitution on the rotational constants, dipol…
View article: SPECTROSCOPIC-NETWORK-ASSISTED PRECISION SPECTROSCOPY AND ITS APPLICATION TO WATER: THEORETICAL FRAMEWORK
SPECTROSCOPIC-NETWORK-ASSISTED PRECISION SPECTROSCOPY AND ITS APPLICATION TO WATER: THEORETICAL FRAMEWORK Open
Using the NICE-OHMS (noise-immune-cavity-enhanced optical-heterodyne-molecular spectroscopy) technique, a large number of rovibrational transitions have been observed in the 7000-7350 \\wn\\ window for \\chem{H_2^{16}O} [Nat. Commun. 2020,…
View article: SPECTROSCOPIC-NETWORK-ASSISTED PRECISION SPECTROSCOPY AND ITS APPLICATION TO WATER: THE EXPERIMENT
SPECTROSCOPIC-NETWORK-ASSISTED PRECISION SPECTROSCOPY AND ITS APPLICATION TO WATER: THE EXPERIMENT Open
Frequency combs and cavity-enhanced optical techniques have revolutionized molecular spectroscopy: their combination allows recording saturated Doppler-free lines with ultrahigh precision. Despite these advancements, precision spectroscopy…
View article: Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H218O at kHz Accuracy
Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H218O at kHz Accuracy Open
Taking advantage of the extreme absolute accuracy, sensitivity, and resolution of noise-immune-cavity-enhanced optical-heterodyne-molecular spectroscopy (NICE-OHMS), a variant of frequency-comb-assisted Lamb-dip saturation-spectroscopy tec…
View article: Rotational–vibrational resonance states
Rotational–vibrational resonance states Open
All molecular systems possess a significant number of rovibrational resonance states accessibleviaspectroscopic and scattering experiments, which can also be computed and rationalized by a variety of first-principles quantum-chemical techn…
View article: Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H<sub>2</sub> Dimer
Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H<sub>2</sub> Dimer Open
A general and semi-automatic technique, based on the complex absorbing potential (CAP) method, is developed for the variational computation and identification of rotational-vibrational resonance states. This technique is an extension of a …
View article: Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues
Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues Open
Accurate temperature-dependent ideal-gas internal partition functions, Qint(T), and several derived thermochemical functions are reported for heavy water, with an oxygen content corresponding to the isotopic composition of Vienna Standard …