Showing papers in "Journal of Molecular Spectroscopy in 2001"

TL;DR: In this article, the authors present a complete labeling scheme for all energy levels below 9000 cm −1, which alleviates the confusion in assigning H 3 + transitions that results from the difficulty of labeling the rovibrational energy levels of a molecule with such strong mixing.

TL;DR: New laboratory measurements are presented for the near-infrared and visible spectrum (8600-15 000 cm(-1)) of water vapor, expected to substantially increase the calculated absorption of solar energy due to water vapor in climate models.

TL;DR: In this paper, the authors analyzed the high-resolution asymmetric spectral lines of Ar-broadened HF with a general profile incorporating Dicke narrowing, speed-dependent broadening and shift, and collision-duration effects.

TL;DR: The new laboratory measurements of R. Schermaul et al. are combined with accurate calculations of weaker lines to provide a new, comprehensive linelist of water transitions for the spectral region 8600-15 000 cm(-1), reproduces the raw laboratory observations to a high level of agreement at all but the longest wavelengths.

TL;DR: The electronic states of Rb(2) by multireference configuration interactions are calculated using the averaged relativistic effective small-core potential and the core-polarization potential using the effective spin-orbit potential.

TL;DR: The combined experimental and ab initio results are consistent with the presence of a weak Kr-Ag covalent bond and chlorine nuclear quadrupole coupling constants show slight changes on complex formation.

TL;DR: In this article, the rotational spectrum of isotopically enriched Br 18 O was extended to include vibrational levels up to v = 8 in the X 1 2 Π 3/2 and v = 7 in X 2 2 Ϡ 1/2 states, and the hyperfine constants and their vibrational dependencies were determined more precisely and several of them have been determined for the first time.

TL;DR: The octad system of methane (12)CH(4) has been analyzed with a fourth-order Hamiltonian for energy levels and a third-order dipole moment expansion for infrared intensities to interpret and substantially assign this spectral region of methane for the first time in over 30 years of investigation.

TL;DR: In this article, the high-resolution Fourier transform spectrum of the HDO molecule was recorded and analyzed in the region 6140-7040 cm −1 where the bands ν 1 +ν 3, 2ν 2 +ν 4, and 2ν 1+ν 2 are located.

TL;DR: This poster presents a probabilistic simulation of the response of the immune system to the presence of polymethine and shows clear trends in the number of immune checkpoints and in the numbers of cells that secrete these substances.

TL;DR: Unexpectedly, but in agreement with ab initio calculations, when tunneling occurs between the energetically equivalent g'Gg and gGg' conformers, the OH groups are rotated stepwise through 240 degrees in the sense of a flip-flop rather than a concerted rotation and the molecule goes through the more stable g'Ga and aGG' forms.

TL;DR: In this article, the analysis of high-resolution spectra of 18 O 3 was reported for the range 3100-5000 cm −1, where the authors analyzed eight sets of polyads corresponding to eight newly observed bands and accounting for resonance perturbations with eight other “dark” states.

TL;DR: In this article, 50 jet-cooled Fourier transform lines for acetamide have been recorded using a new version of their spectrometer, which has been upgraded with a heated nozzle and an expanded automatic scanning range.

TL;DR: In this article, the authors used a stabilized diode-laser spectrometer to study the line profiles of water vapor near 7185.59 cm −1, with low pressures of pure gas (≤1,Torr) in a White-type cell.

TL;DR: A new theoretical approach is proposed to calculate rotational energies in the five interacting vibrational states under consideration and is used to carry out an analysis of the experimental energies.

TL;DR: In this paper, the authors measured absorption by pure ammonia and NH3 mixtures in the P branch of the ν4 band at room temperature with a high-resolution Fourier transform spectrometer.

TL;DR: In this article, the high-resolution Fourier transform spectrum of the D 2 O molecule was recorded and analyzed in the region near 0.97 μm (10 200 −10 440 cm −1 ) where the bands of the v =4 ( v = v 1 + v 2 /2+ v 3 ) polyad are located.

TL;DR: In this article, the rotational energies of the ground vibrational state of a PH 2 D molecule were derived for the three lowest vibrational-rotational bands ν 4, ν 6, and ν 3 using a Watson-type Hamiltonian in a reduction and III l representation.

TL;DR: Toth et al. as mentioned in this paper used the effective operator approach to the analysis and prediction of the infrared spectra of linear triatomic molecules, aiming at the global description of line intensities of cold and hot bands of 14N216O in its ground electronic state in the spectral range above 3600 cm−1.

TL;DR: The first observation and assignment of the rotational spectrum of the nerve agent Sarin (GB) (Methylphosphonofluoridic acid 1-methyl-ethyl ester) at frequencies between 10 and 22 GHz is reported.

TL;DR: Isotopic substitution of both the Cl and O atoms has enabled the first determination of the electron spin-rotation constant gamma=-296.0(43) MHz as well as the Born-Oppenheimer corrections to the rotational constants.

TL;DR: A global fit of microwave and millimeter-wave rotational transitions in the ground and first excited torsional states of acetic acid (CH(3)COOH) is reported, which combines older measurements from the literature with new measurements from Kharkov, Lille, and NIST.

TL;DR: In this paper, the I-type resonance constant that couples the I = 0 and 2 states is roughly the same as q3 which causes the splitting of I = 1 levels of the v3 fundamental.

TL;DR: It was found that the high-order resonances with large changing of vibration quantum numbers are typical for the water molecule and they are caused by the strong centrifugal distortion near the linear configuration.

TL;DR: In this paper, the rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants have been precisely evaluated for the three Group 13 metal cyanide pairs AlNC/AlCN, GaNC/GaCN, and InNC/InCN using a pulsed jet cavity Fourier transform microwave spectrometer.

TL;DR: In this article, the Lanczos algorithm was used to obtain the vibrational energy levels of H2O(X1A′) up to the dissociation limit on a recent ab initio potential energy surface of Partridge and Schwenke.

TL;DR: In this paper, the rotational spectrum of methyl formate (HCOOCH3) has been observed in the frequency range from 7 to 200 GHz, and a total of 3077 lines were fitted to a 1σ standard deviation of 139 kHz.

TL;DR: In this paper, a study on the self-broadening and broadening by nitrogen and oxygen of H 2 16 O and H 2 18 O lines in the 1.39-μm wavelength region using a distributed feedback semiconductor diode laser is presented.

TL;DR: In this paper, the authors reported the first spectrum of gaseous C8H2 in the range 400-4000 cm−1 at room temperature and low resolution at 0.35cm−1 resolution.