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Themed collection Spectroscopy and dynamics of medium-sized molecules and clusters

35 items
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Editorial

Editorial of the PCCP themed issue “Spectroscopy and dynamics of medium-sized molecules and clusters”

The “Spectroscopy and dynamics of medium-sized molecules and clusters” themed issue is aimed to present state-of-the art experimental and theoretical spectroscopy and quantum dynamics.

Graphical abstract: Editorial of the PCCP themed issue “Spectroscopy and dynamics of medium-sized molecules and clusters”
Perspective

New insights into the semiclassical Wigner treatment of photodissociation dynamics

Rotations are taken into account in the semiclassical Wigner description of photodissociation dynamics, thus making it applicable to realistic processes.

Graphical abstract: New insights into the semiclassical Wigner treatment of photodissociation dynamics
Perspective

Molecular spectroscopy and dynamics: a polyad-based perspective

The efficiency and insight of global, polyad-based modeling in overtone spectroscopy and dynamics is demonstrated.

Graphical abstract: Molecular spectroscopy and dynamics: a polyad-based perspective
Paper

Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D)

The interaction between He and coinage metals in their doublets P and D states was investigated with ab initio methods. The potentials were used in quantum simulations of exciplexes, supporting invoked mechanisms that explained effects due to metal post-excitation dynamics in liquid He and droplets.

Graphical abstract: Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D)
Paper

Atomic selectivity in dissociative electron attachment to dihalobenzenes

Atomic selectivity in electron attachment to dihalobenzenes.

Graphical abstract: Atomic selectivity in dissociative electron attachment to dihalobenzenes
Paper

Experimental and theoretical studies of CO2 spectra for planetary atmosphere modelling: region 600–9650 cm−1 and pressures up to 60 atm

CO2 absorption coefficients for calculations of radiative transfer in the atmospheres of Venus, Mars and Earth are reported and modelled for parallel and perpendicular bands affected by Coriolis resonances.

Graphical abstract: Experimental and theoretical studies of CO2 spectra for planetary atmosphere modelling: region 600–9650 cm−1 and pressures up to 60 atm
Paper

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy

We investigated the quantum Wigner distribution and infrared spectrum of a model of proton transfer using Langevin dynamics coupled to a quantum thermal bath.

Graphical abstract: Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy
Paper

Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory

This theoretical study provides the physically reasonable structures of the microhydrated thymine clusters, from the mono- to the penta-hydrated species, by the exploration of their B3LYP and B3LYP-D PES using a global search algorithm.

Graphical abstract: Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory
Open Access Paper

Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study

We report a combined theoretical and microwave spectroscopy study of the internal dynamics of the benzene dimer, a benchmark system for dispersion forces.

Graphical abstract: Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study
Paper

Chirality-dependent balance between hydrogen bonding and London dispersion in isolated (±)-1-indanol clusters

Selective aggregation of 1-indanol is revealed using a three-fold IR/UV, FTIR and Raman approach to the OH stretching mode.

Graphical abstract: Chirality-dependent balance between hydrogen bonding and London dispersion in isolated (±)-1-indanol clusters
Open Access Paper

Fundamental and overtone vibrational spectroscopy, enthalpy of hydrogen bond formation and equilibrium constant determination of the methanol–dimethylamine complex

The second overtone NH-stretching transition is detected in the MeOH–DMA complex and used to determine the equilibrium constant.

Graphical abstract: Fundamental and overtone vibrational spectroscopy, enthalpy of hydrogen bond formation and equilibrium constant determination of the methanol–dimethylamine complex
Paper

Structural characterization of small Xe clusters using their 5s correlation satellite electron spectrum

The exchange interaction energy ratios of satellite states between various ionization sites in small Xe clusters are shown to reflect the ratios of the coordination numbers of corner/edge/face/bulk atoms.

Graphical abstract: Structural characterization of small Xe clusters using their 5s correlation satellite electron spectrum
Paper

High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4

We present the first detailed analysis of the IR-spectra of 12CH4 from 2.1 to 1.6 μm. New high resolution FTIR spectra at 80 and 300 K combined with improved theoretical modeling allowed extended quantum assignments.

Graphical abstract: High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4
Paper

Using high resolution electronic spectroscopy to probe the effects of ring twist on charge transfer in 2-phenylindole and N-phenylcarbazole

Light-induced charge transfer in 2-phenylindole requires a twist of the indole ring.

Graphical abstract: Using high resolution electronic spectroscopy to probe the effects of ring twist on charge transfer in 2-phenylindole and N-phenylcarbazole
Paper

MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+

Critically evaluated rotational–vibrational line positions and energy levels, with associated critically reviewed labels and uncertainties, are reported for two deuterated isotopologues of the H3+ molecular ion: H2D+ and D2H+.

Graphical abstract: MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+
Paper

First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm−1

We report global calculations of rovibrational spectra and dipole transition intensities of methane up to J = 25. This work is a first step toward the theoretical interpretation of numerous methane bands which remain still unassigned and detailed line-by-line absorption/emission spectra analyses for atmospheric and planetological applications.

Graphical abstract: First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm−1
Paper

Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)

Representation of the isodensity surface (cutoff: 0.005) of the spin density distributions for the 2Σ/2Π electronic ground state of BrMCl (M = Cu, Ag, Au).

Graphical abstract: Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)
Paper

Effects of hydrogen dissociation on the infrared emission spectra of naphthalene: theoretical modeling

The IR emission spectroscopy of naphthalene and its singly- and doubly-dehydrogenated radicals has been modeled using kinetic Monte Carlo simulations, taking into account the various relaxation pathways of radiative emission and hydrogen loss.

Graphical abstract: Effects of hydrogen dissociation on the infrared emission spectra of naphthalene: theoretical modeling
Paper

A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation

A method for calculating Raman and IR spectra including anharmonicity at the level of VCC is developed and explored.

Graphical abstract: A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation
Paper

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

Fully consistent interpretation and integration of experimental properties for all low-energy conformers of glycine by a state-of-the-art quantum-mechanical approach.

Graphical abstract: Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
Paper

Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem

The high-spin multiplicity of quantum rings of 3He atoms drastically changes the spectrum of the rotating dopant inside.

Graphical abstract: Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem
Paper

Highly correlated ab initio study of the low frequency modes of propane and various monosubstituted isotopologues containing D and 13C

With the purpose of providing some clues that could encourage the spectral recordings of propane and various monodeuterated and 13C isotopologues and also to explore their far infrared spectra at low temperatures, the energy levels corresponding to their three lowest frequency modes are determined variationally using a flexible model in three dimensions.

Graphical abstract: Highly correlated ab initio study of the low frequency modes of propane and various monosubstituted isotopologues containing D and 13C
Paper

The far infrared spectrum of naphthalene characterized by high resolution synchrotron FTIR spectroscopy and anharmonic DFT calculations

Using synchrotron radiation, we performed the rotationally resolved Fourier transform infrared absorption spectroscopy of three bands of naphthalene C10H8, namely ν46-0 (centered at 782 cm−1, 12.7 μm), ν47-0 (centered at 474 cm−1, 21 μm), and ν48-0 (centered at 167 cm−1, 60 μm).

Graphical abstract: The far infrared spectrum of naphthalene characterized by high resolution synchrotron FTIR spectroscopy and anharmonic DFT calculations
Paper

An ab initio variationally computed room-temperature line list for 32S16O3

A room-temperature line list for SO3 is presented in a form suitable for standard atmospheric and planetary spectroscopic databases.

Graphical abstract: An ab initio variationally computed room-temperature line list for 32S16O3
Paper

A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy

The lowest energy conformer of linalool, an acyclic monoterpene and the main component of lavender oil, has been observed in the gas-phase.

Graphical abstract: A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy
Paper

Generation of full dimensional potential energy surfaces for atmospherically important charge transfer tetratomic complexes: the case of the OMgOO+ radical cation

Validation of explicitly correlated coupled cluster methods for the generation of PESs of Renner–Teller and quasi-linear tetratomic charge transfer complexes.

Graphical abstract: Generation of full dimensional potential energy surfaces for atmospherically important charge transfer tetratomic complexes: the case of the OMgOO+ radical cation
Paper

Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells

Anharmonic spectra were computed directly from DFT data to assign adsorption configuration of acetic acid on TiO2.

Graphical abstract: Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells
Paper

Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT

The complex electronic structure and spectroscopic properties of NIR fluorescence probes are investigated and rationalized using DFT and TD-DFT approaches.

Graphical abstract: Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT
Paper

Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method

3-Mode coupling terms in multi-mode expansions of potential energy surfaces can be modeled using electron density fragmentation.

Graphical abstract: Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method
Paper

On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl–He complex

CCSD(T)-F12/aug-cc-pVTZ is recommended for the generation of multidimensional potential energy surfaces for scattering calculations and clustering.

Graphical abstract: On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl–He complex
Paper

Infrared photodissociation spectra of mass selected homoleptic nickel carbonyl cluster cations in the gas phase

The structure and bonding of nickel carbonyl cluster cations are studied by infrared photodissociation spectroscopy.

Graphical abstract: Infrared photodissociation spectra of mass selected homoleptic nickel carbonyl cluster cations in the gas phase
35 items

About this collection

The "Spectroscopy and dynamics of medium-sized molecules and clusters: Theory, experiment and applications" themed issue is aimed to present state-of-the art experimental and theoretical spectroscopy and quantum dynamics. Guest edited by Majdi Hochlaf, David Lauvergnat and Roberto Linguerri.

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