Local mode spectroscopic study of the AsH
                    <sub>3</sub>
                    molecule: the perturbed (500) local mode overton

Lin, Hai; Ulenikov, O.N.; Olekhnovitch, I.M.; Wang, Dong; Chen, Xiyi; Lu-yuan, Hao; Zhu, Qingshi

doi:10.1088/1009-1963/9/2/007

Cited by 5 publications

(1 citation statement)

References 23 publications

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“…The situation for absolute line intensities is particularly dire, with existing data confined solely to the measurements reported by Dana et al 15 . Previous attempts to model the global vibrational structure 16,17 , and rovibrational sub-structures [18][19][20][21][22][23][24] , have focussed predominantly on Effective-Hamiltonians, which have limited predictive capability outside the fitted data. In addition, an ab initio potential energy surface (PES) for AsH 3 was reported in 1995 by Breiding and Thiel in the form of the cubic anharmonic force field 25 using relativistic effective core potentials (ECPs).…”

Section: Introductionmentioning

confidence: 99%

A variationally computed room temperature line list for AsH₃

Coles

Yurchenko

Kovacich

et al. 2019

Phys. Chem. Chem. Phys.

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Calculations are reported on the rotation-vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from ab initio electronic structure calculations is refined to experimental data, and the resulting energy levels display subwavenumber accuracy for all reliably known J = 0 term values under 6500 cm −1 . After a small empirical adjustment of the band centres, our calculated (J = 1 − 6) rovibrational states reproduce 578 experimentally derived energies with a root-mean-square error of 0.122 cm −1 . Absolute line intensities are computed using the refined PES and a new dipole moment surface (DMS) for transitions between states with energies up to 10 500 cm −1 and rotational quantum number J = 30.The computed DMS reproduces experimental line intensities to within 10% uncertainty for the ν 1 and ν 3 bands. Furthermore, our calculated absorption cross-sections display good agreement with the main absorption features recorded in Pacific Northwest National Laboratory (PNNL) for the complete range of 600 − 6500 cm −1 .Considering the unsuitability of the current state of AsH 3 data for either exoplanet modelling, which necessitates completeness, or industrial monitoring, which necessitates accuracy, we decided to construct a comprehensive line list for arsine which could be used for the applications mentioned above. Our approach to constructing linelists, as exploited in the ExoMol project 26,27 , uses potential energy surfaces which have been refined using spectroscopic data but ab initio dipole moment surfaces, which have J o u r n a l N a me , [ y e a r ] , [ v o l . ] , 1-15 | 1

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Section: Introductionmentioning

confidence: 99%

A variationally computed room temperature line list for AsH₃

Coles

Yurchenko

Kovacich

et al. 2019

Phys. Chem. Chem. Phys.

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Absolute local mode vibrational band intensities of AsH3

Zheng

Ding

et al. 2002

Chemical Physics Letters

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The local mode vibrational absolute band intensities of AsH 3 molecule were studied experimentally and theoretically. The stretching vibrational band intensities of AsH 3 were derived from the infrared spectra recorded by a Bruker IFS 120 HR Fourier transform spectrometer. A three-dimensional As-H stretching dipole moment surface (DMS) was calculated by the density functional theory method. The DMS was used to calculate the absolute band intensities, which agreed well with the observed values. The inter-bond coupling terms in the DMS expansion are found to be essential in reproducing overtone and combination band intensities in the high-energy regions. Ó

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