Showing papers in "Journal of Molecular Spectroscopy in 2020"

TL;DR: In 2015, Campbell et al. as mentioned in this paper showed that two strong bands, recorded in the laboratory around 960 nm, coincided precisely with known DIBs and in follow-up studies three more matches between C 60 + transitions and new observational DIB studies were claimed.

TL;DR: In this article, the authors presented the first matrix-isolation infrared (MI-IR) spectra of CH3CH2F and its isotopologue CD3CD2F in Neon and Argon matrix, together with new gas-phase IR spectra.

TL;DR: In this article, the rotational spectrum of NH2D has been investigated in the millimeter-and sub-millimeter-wave domain using a combined theoretical and experimental approach.

TL;DR: In this article, the authors measured the rotational transitions of gauche-acetone cyanohydrin in the microwave range between 5 and 23 GHz and showed that the hydrogen atom of the hydroxyl group undergoes a tunneling motion connecting two equivalent structures.

TL;DR: In this paper, cold ion action spectroscopy is applied to record the gas phase infrared fingerprint spectra of mass-selected C5H5N•+ and C5h5NH+ cations using an infrared free electron laser.

TL;DR: The rotational spectrum of 4-cyanopyridine (μa = 1.96 D) was recorded from 130 to 360 GHz, and the analysis of the ground state and two lowest-energy excited vibrational states was completed as mentioned in this paper.

TL;DR: In this paper, the microwave spectrum of methyl n-propyl sulfide, CH3-S-CH 2-CH2-CH3, was recorded in the frequency region from 2.0 to 26.5 GHz, revealing three conformers.

TL;DR: In this paper, the rotational spectrum of 3-cyanopyridine from 130 to 360 GHz was recorded, and an analysis of the ground state and two lowest-energy excited vibrational states was completed.

TL;DR: In this article, a review of recent experimental and theoretical analyses of high-harmonic spectroscopy in small molecules, with the aim of characterizing charge migration, is presented.

TL;DR: In this paper, a new study of the millimeter and sub-millimeter wave spectra of the thioacetaldehyde molecule, CH3CHS, was presented, which is a sulfur-bearing analog of the ubiquitous interstellar molecule acetaldehyde (CH3CHO).

TL;DR: In this paper, the potential energy curves (PECs), transition dipole moments (TDMs), and spin-orbit couplings for low-lying electronic states of SiO+ based on ab initio calculations are investigated.

TL;DR: In this article, the authors proposed to use a gated micro-channel plate (MCP) detector to measure multiple mass species in a time-of-flight (TOF) spectrum while retaining the ability to image a single desired species.

TL;DR: In this paper, the authors presented a detailed analysis of three combination bands, namely ν 1 + ν 4, ν 2+ ν 6 and ν 5 + ǫ 6.

TL;DR: The effect of ion source conditions and different precursors (allene and propargyl chloride) for the preferential production of a specific isomer is discussed in this article, and the perturbation of the vibrational band position due to complexation with neon in the recorded infrared-predissociation (IRPD) spectra are also reported.

TL;DR: In this paper, high level CCSD(T) calculations and experimental anion photoelectron spectroscopy were used to investigate gas phase complexes formed between bromide and iodide anions and molecular oxygen.

TL;DR: In this article, an exhaustive experimental study of propynal HC CCHO rotational spectra in the microwave, millimeter-wave (mm-wave), and sub-millimeter wave (sub-mm) regions from 6 to 480 GHz was provided.

TL;DR: The XIAM code is one of the most frequently used programs to treat the microwave spectra of molecules with up to three methyl internal rotors as discussed by the authors. But it often shows difficulties in dealing with low torsional barriers.

TL;DR: The rotational spectrum of propionitrile (ethyl cyanide, C2H5CN) in the two lowest excited vibrational states, v 13 = 1 and v 21 = 1, was studied in detail.

TL;DR: Very accurate transition frequencies of HC5N were determined between 5.3 and 21.4 GHz with a Fourier transform microwave spectrometer in this article, which enabled the first experimental determination of the 14 N nuclear spin-rotation parameter.

TL;DR: In this article, a theoretical description of IR spectroscopy data for a hydrogen bond (HB) is constructed on the base of trigonometric double-well potential for which an exact analytic solution of the one-dimensional Schrodinger equation (SE) is available.

TL;DR: In this article, the high-resolution Fourier transform infrared (FTIR) spectrum of the ν 12 band of formaldoxime (CH2NOH) was recorded at the Australian Synchrotron with an unapodized resolution of 0.0018-cm−1 in the 320-460 cm−1 region.

TL;DR: In this paper, the molecular structure of 3-methylpyrrole in the gas phase has been determined using a combination of high-resolution spectroscopy and quantum chemical calculations using a molecular jet Fourier transform microwave spectrometer covering the frequency range from 2.0 to 26.5 GHz.

TL;DR: The rotational spectrum of the 1:1 complex pyridine-chlorotrifluoromethane showed that the two moieties are held together through a C Cl···N halogen bond.

TL;DR: In this paper, the CCSD(T)-F12/cc-pVTZ-F12 quartic force field for the known thioformaldehyde provides anharmonic vibrational frequencies of with an average of 1.9 cm−1 of gas phase experiment demonstrating reliability for the computed fundamental frequencies.

TL;DR: In this paper, a new computerized package for the rapid processing and analysis of dense rotational spectra is described, based on the automated identification of user-specified spectral progressions and interacts with the operator through a simple graphical user interface.

TL;DR: In this paper, the authors used laser induced fluorescence spectra for jet-cooled CaO to examine the higher vibrational levels of the A′1Π(Xσπ−1) state.

TL;DR: In this paper, a high-resolution infrared spectrum of tritiated water vapour recorded at room temperature using a Bruker IFS 125HR Fourier transform spectrometer was analyzed for the first time.

TL;DR: In this article, the authors propose a framework for the identification of the most important features of a user's behavior in the context of a mobile phone application, based on the characteristics of the user.

TL;DR: In this article, the absolute line intensities and air broadening coefficients of several rotationally resolved lines in the P and R branches of the allowed (ν4+−ν5)0 and forbidden (ν 4+−n5)2 vibrational combinational bands of C2H2 were measured using an external-cavity quantum cascade laser (EC-QCL).

TL;DR: In this paper, a semi-empirical tight-binding quantum chemistry program and DFT calculations were applied to identify possible low energy conformers of the pyrrole-water complex which feature σ- and π-type hydrogen-bonding interactions.