THEORETICAL STUDIES OF $\tilde{A}{}^1
A^{\prime\prime}\to\tilde{X}{}^1 A^\prime$ RESONANCE EMISSION SPECTRA  OF HCN/DCN USING SINGLE LANCZOS PROPAGATION METHOD

Xu, Dingguo; Guo, Hua; Xie, Daiqian

doi:10.1142/s0219633603000707

Cited by 5 publications

(4 citation statements)

References 55 publications

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“…As suggested by other authors before[37–41, 43–46], the peaks of the HCN(1 1 A ″) are a bending progression, on the HCN side. The peaks labeled with b =1, 5 and 8 show the corresponding nodal structure in the middle-right panels of Fig.…”

Section: Dynamical Results and Discussionsupporting

confidence: 64%

“…Above this threshold, the predissociation is through a barrier and their widths are larger, depending on the nature of the resonance. These bands have been studied extensively as reviewed in a series of work by Xu et al [43–46].…”

Section: Dynamical Results and Discussionmentioning

confidence: 99%

“…These bands are formed by narrow peaks, decaying by either electronic predissociation to the ground state or through tunneling across potential barriers due to avoided crossing with higher electronic states. These processes have been studied in detail by either experimental techniques[37–41] or theoretical simulations[42–46]. The band associated to 3 1 A′ state was measured by Mcpherson and Simons[47] and the peaks where assigned[47–49].…”

Section: Introductionmentioning

confidence: 99%

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Photodissociation of HCN and HNC isomers in the 7-10 eV energy range

Chenel

Roncero

Aguado

et al. 2016

The Journal of Chemical Physics

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The ultraviolet photoabsorption spectra of the HCN and HNC isomers have been simulated in the 7-10 eV photon energy range. For this purpose, the three-dimensional adiabatic potential energy surfaces of the 7 lowest electronic states, and the corresponding transition dipole moments, have been calculated, at multireference configuration interaction level. The spectra are calculated with a quantum wave packet method on these adiabatic potential energy surfaces. The spectra for the 3 lower excited states, the dissociative electronic states, correspond essentially to predissociation peaks, most of them through tunneling on the same adiabatic state. The 3 higher electronic states are bound, hereafter electronic bound states, and their spectra consist of delta lines, in the adiabatic approximation. The radiative lifetime towards the ground electronic states of these bound states has been calculated, being longer than 10 ns in all cases, much longer that the characteristic predissociation lifetimes. The spectra of HCN is compared with the available experimental and previous theoretical simulations, while in the case of HNC there are no previous studies to our knowledge. The spectrum for HNC is considerably more intense than that of HCN in the 7-10 eV photon energy range, which points to a higher photodissociation rate for HNC, compared to HCN, in astrophysical environments illuminated by ultraviolet radiation.

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Section: Dynamical Results and Discussionsupporting

confidence: 64%

Section: Dynamical Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Photodissociation of HCN and HNC isomers in the 7-10 eV energy range

Chenel

Roncero

Aguado

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…These bands are formed by narrow peaks, decaying by either electronic predissociation to the ground state or through tunneling across potential barriers due to avoided crossing with higher electronic states. These processes have been studied in detail by either experimental techniques (Herzberg & Hines 1957; Hsu et al 1984; Meenakshi & Innes 1986; Eng et al 1987; Jonas et al 1990) or theoretical simulations (Peric et al 1988; Xu et al 2001, 2002a,b, 2003). The band associated to 3 1 A ′ state was measured by Mcpherson & Simons (1978) and the peaks where assigned (Mcpherson & Simons 1978; Chuljian et al 1984; Peric et al 1987).…”

Section: Introductionmentioning

confidence: 99%

The Photodissociation of HCN and HNC: Effects on the HNC/HCN Abundance Ratio in the Interstellar Medium

Aguado

Roncero

Zanchet

et al. 2017

ApJ

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The impact of the photodissociation of HCN and HNC isomers is analyzed in different astrophysical environments. For this purpose, the individual photodissociation cross section of HCN and HNC isomers have been calculated in the 7-13.6 eV photon energy range for a temperature of 10 K. These calculations are based on the calculation of three-dimensional adiabatic potential energy surfaces of the 21 lower electronic states. The cross sections are then obtained using a quantum wave packet calculation of the rotational transitions needed to simulate a rotational temperature of 10 K. The cross section calculated for HCN shows significant differences with respect to the experimental one, and this is attributed to the need of considering non-adiabatic transitions. Ratios between the photodissociation rates of HCN and HNC under different ultraviolet radiation fields have been computed by renormalizing the rates to the experimental one. It is found that HNC is photodissociated faster than HCN by a factor of 2.2, for the local interstellar radiation field, and 9.2, for the solar radiation field at 1 au. We conclude that to properly describe the HNC/HCN abundance ratio in astronomical environments illuminated by an intense ultraviolet radiation field it is necessary to use different photodissociation rates for each of the two isomers, obtained by integrating the product of the photodissociation cross sections and ultraviolet radiation field over the relevant wavelength range.

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Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics

Guo

2007

Reviews in Computational Chemistry

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THEORETICAL STUDIES OF $\tilde{A}{}^1 A^{\prime\prime}\to\tilde{X}{}^1 A^\prime$ RESONANCE EMISSION SPECTRA OF HCN/DCN USING SINGLE LANCZOS PROPAGATION METHOD

Cited by 5 publications

References 55 publications

Photodissociation of HCN and HNC isomers in the 7-10 eV energy range

Photodissociation of HCN and HNC isomers in the 7-10 eV energy range

The Photodissociation of HCN and HNC: Effects on the HNC/HCN Abundance Ratio in the Interstellar Medium

Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics

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