Measurement and interpretation of the absolute infrared intensities of acetylene: fundamentals and combination bands

Koops, Th.; Smit, W.M.A.; Visser, Taco D.

doi:10.1016/0022-2860(84)85070-x

Cited by 26 publications

(10 citation statements)

References 33 publications

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“…One should note that the R 2 values of the (ν 4 + ν 5 ) 2 forbidden bands cannot be modelled by Eqs. (5,6,8), because of the intensity asymmetry observed between the P-and R-branches, due to the ℓ-type resonance and Coriolis coupling already pointed out in Ref. [9].…”

Section: Data Reduction and Resultsmentioning

confidence: 78%

“…Note that the terms between parentheses in Eqs. (5,6) are squared in the present work. Moreover, F ' = 1 for ∆ℓ = 0.…”

Section: Data Reduction and Resultsmentioning

confidence: 99%

“…The integrated intensity of the band at 1328 cm −1 was first measured by Kelly et al [4], and later more accurately by Varanasi and Bangaru [5], and by Koops et al [6]. Theoretical calculations of this band intensity was performed by Abbouti Temsamani et al [7].…”

Section: Introductionmentioning

confidence: 99%

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Line intensities of 12C2H2 in the 7.7μm spectral region

Gómez

Jacquemart

Lacome

et al. 2009

Journal of Quantitative Spectroscopy and Radiative Transfer

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Absolute intensities of 414 lines are measured in eight bands of the 7.7 µm spectral region of the 12 C 2 H 2 molecule, with an average accuracy of 5%. Vibrational transition dipole moment squared values and empirical Herman-Wallis coefficients are obtained in order to model the rotational dependence of the transition dipole moment squared, except for some forbidden bands for which smoothed values are given. These data are used to calculate a line list for atmospheric or astrophysical applications.

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Section: Data Reduction and Resultsmentioning

confidence: 78%

“…Note that the terms between parentheses in Eqs. (5,6) are squared in the present work. Moreover, F ' = 1 for ∆ℓ = 0.…”

Section: Data Reduction and Resultsmentioning

confidence: 99%

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Line intensities of 12C2H2 in the 7.7μm spectral region

Gómez

Jacquemart

Lacome

et al. 2009

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…As expected, the frequencies measured in solid argon are slightly red shifted, by 0.5-3 cm À1 compared to the gas phase data. Table 6 contains the gas phase data of furan and acetylene [76][77][78]. The observed matrix shifts are somewhat larger (up to 6 cm À1 ) than for furan.…”

Section: Vibrational Assignmentsmentioning

confidence: 91%

Ab initio and matrix isolation study of the acetylene–furan dimer

et al. 2008

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“…The selected experimental intensities and their error estimates are presented in Table 1. The methane data were taken from four different experimental studies, [29][30][31] the acetylene intensity values from three sets of determinations [32][33][34] and the ethylene 35,36 and methyl acetylene 37,38 intensities from two sources. The ethane, 39 allene 40 and cyclopropane 41 intensities were each measured at one laboratory.…”

Section: Experimental and Theoretical Intensitiesmentioning

confidence: 99%

Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model

Silva

Richter

Meneses

et al. 2014

Phys. Chem. Chem. Phys.

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Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.

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Measurement and interpretation of the absolute infrared intensities of acetylene: fundamentals and combination bands

Cited by 26 publications

References 33 publications

Line intensities of 12C2H2 in the 7.7μm spectral region

Line intensities of 12C2H2 in the 7.7μm spectral region

Ab initio and matrix isolation study of the acetylene–furan dimer

Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model

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