The 1900 Å band system of HCN and its isotopes

Meenakshi, A.; Innes, K. K.; Bickel, G. A.

doi:10.1080/00268978900102821

Cited by 11 publications

(3 citation statements)

References 9 publications

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“…Although our reassignment agrees with Innes and coworkers 13,15 in that the 1 1 A′′ state is responsible for the β band,…”

Section: Photodissociation Dynamicssupporting

confidence: 86%

“…2,[5][6][7] The questions raised by the theoretical studies prompted additional isotopic measurements and a reassignment of the β band by Innes and co-workers. [13][14][15] These authors argued that the absence of the ∆K ) 0 bands precludes a possible 1 A′ assignment and suggested that the β band be fitted to a bending progression associated with the first C-D overtone in the 1 1 A′′ state. Unfortunately, the C-D harmonic frequency (ω 1 ) extracted from the fitting (2455 cm -1 ) is significantly larger than that obtained from a recent high-level ab initio study (1921 † University of New Mexico.…”

Section: Introductionmentioning

confidence: 99%

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Predissociation of HCN/DCN in Two Lowest-Lying Singlet Excited States: Effect of Fermi Resonances on Spectra and Dynamics

Xie

Guo

2002

J. Phys. Chem. A

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The three-dimensional potential energy surfaces of the 1A‘ ‘ and 21A‘ states and the corresponding transition dipole surfaces from the ground electronic (11A‘) state of HCN have been obtained from high-level ab initio calculations. Using these surfaces, we investigate the predissociation dynamics of HCN and DCN with a recursive quantum mechanical method. Whereas the perpendicular transition to the 11A‘ ‘ state leads to narrow predissociative resonances, the absorption spectrum of the parallel 21A‘ ← 11A‘ transition is dominated by relatively broad peaks associated with rapid fragmentation. Detailed analysis suggests that the 11A‘ ‘ spectrum of DCN is affected by a 1:2 Fermi resonance between the C−N stretching and bending modes. Both theoretical and experimental evidence suggests that the so-called β band should be reassigned to the 11A‘ ‘ absorption. In the 21A‘ state, a strong isotopic effect is found in the fragment internal state distribution and attributed to a Fermi resonance between the H−C and C−N vibrational modes.

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“…Although our reassignment agrees with Innes and coworkers 13,15 in that the 1 1 A′′ state is responsible for the β band,…”

Section: Photodissociation Dynamicssupporting

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Predissociation of HCN/DCN in Two Lowest-Lying Singlet Excited States: Effect of Fermi Resonances on Spectra and Dynamics

Xie

Guo

2002

J. Phys. Chem. A

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“…The number and identity of states which contribute to absorption at wavelengths longer than 150 nm has been extensively debated. Ab initio calculations indicate the presence of a bent state of AЈ symmetry, B 1 AЈ, in this energy interval but Meenakshi et al 20 find no experimental evidence for its existence. Peric et al 21 find that calculated absorption intensities are inconsistent with the exclusive involvement of transitions to Ã 1 AЉ.…”

Section: A Energeticsmentioning

confidence: 92%

Photodissociation of HCN at 157 nm: Energy disposal in the CN(A 2Π) fragment

Guo

Eng

Carrington

et al. 2000

The Journal of Chemical Physics

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Articles you may be interested inPhotodissociation dynamics in "hyper-rovibronic" detail: Exploring the potential of millimeter/submillimeter-wave spectroscopy in molecular reaction dynamics experiments Rev. Sci. Instrum. 76, 093104 (2005); 10.1063/1.2038447Intracluster stereochemistry in van der Waals complexes: Steric effects in ultraviolet photodissociation of stateselected Ar-HOD/H 2 O Photodissociation of HCN at 157 nm was found to produce only H and CN(A 2 ⌸) through analysis of laser-induced fluorescence experiments. The CN(A 2 ⌸) vibrational populations decrease monotonically from vϭ0 to 3, represent 19Ϯ1% of the available energy and are in good agreement with a prior distribution of 9500 cm Ϫ1 of energy. The rotational distributions of the four vibrational levels are very similar, represent 6.5% of the available energy and are approximately Boltzmann with temperatures near 900 K. The rotational distribution of CN(A 2 ⌸,vϭ0) is compared to several highly simplified reference distributions and approximate agreement is found with a phase space calculation.

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A new ab initio potential energy surface of HCN(11A″) and the predissociative resonances of HCN and DCN

Xie

Guo

2001

Chemical Physics Letters

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The 1900 Å band system of HCN and its isotopes

Cited by 11 publications

References 9 publications

Predissociation of HCN/DCN in Two Lowest-Lying Singlet Excited States: Effect of Fermi Resonances on Spectra and Dynamics

Predissociation of HCN/DCN in Two Lowest-Lying Singlet Excited States: Effect of Fermi Resonances on Spectra and Dynamics

Photodissociation of HCN at 157 nm: Energy disposal in the CN(A 2Π) fragment

A new ab initio potential energy surface of HCN(11A″) and the predissociative resonances of HCN and DCN

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