High-Resolution Spectroscopic Study of the (310) Local Mode Combination Band System of AsH3

Lin, Hai; Ulenikov, O.N.; Yurchinko, Sergi; Wang, Xiaogang; Zhu, Qingshi

doi:10.1006/jmsp.1997.7463

Cited by 22 publications

(21 citation statements)

References 14 publications

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“…In our calculations, the B3PW91 (Becke's three parameter hybrid method with Perdew and Wang's gradient-corrected correlation functional) [20,21] method with the 6-311++G(3df, 2pd) basis set [22] were adopted. The optimized As-H bond length and H-As-H bond angle in equilibrium configuration are 1.5218 A A and 92.0474°, which agree well with the experimental values [23] 1.511060 (14) A A and 92.0690(14)°, respectively. The method of scanning the 3D DMS can be referred to [17].…”

Section: Dipole Moment Model and Dipole Moment Surfacesupporting

confidence: 82%

“…The potential energy function V ðrÞ can take two different forms. [6][7][8][9][10][11][12][13][14]. c The value under / is the total intensity of the bands with the same quantum numbers n 1 n 2 n 3 .…”

Section: Intensities Calculationmentioning

confidence: 99%

“…Later, a vibrational Hamiltonian model was applied to the observed vibrational term value by Lukka et al [5], in which Fermi resonance interactions between the stretching and bending modes were taken into account. Many works on highresolution ro-vibrational spectrum from fundamental to the fifth stretching vibrational overtone bands [6][7][8][9][10][11] and some local mode combination bands [12][13][14] have also been reported.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Dipole Moment Model and Dipole Moment Surfacesupporting

confidence: 82%

Section: Intensities Calculationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Absolute local mode vibrational band intensities of AsH3

Zheng

Ding

et al. 2002

Chemical Physics Letters

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“…Hence, at first sight in the Hamiltonian (21) we must use (28) to obtain the algebraic representation of Ĥ s and Ĥ b . This is precisely the situation taken in previous applications of the model [5,[12][13][14].…”

Section: U (M + 1) Approach To Vibrational Excitationsmentioning

confidence: 99%

“…We now proceed to apply this algebraic formalism to extract the force constants associated with the stretching modes of arsine. Using the Hamiltonian (45) we have carried out a fit of the available experimental data [27,28]. This Hamiltonian involves six interactions, which in turn determine the six force constants {f rr , f rr 0 , f rrrr , f rrrr 0 , f rrr 0 r 0 , and f rrr 0 r 00 }.…”

Section: Calculation Of Force Constants Associated With the Stretchinmentioning

confidence: 99%

Force constants and transition intensities in the U(ν+1) model for molecular vibrational excitations

Álvarez‐Bajo¹,

Sánchez-Castellanos²,

Amezcua-Eccius³

et al. 2006

Journal of Molecular Spectroscopy

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Local modes in vibration–rotation spectroscopy

Jensen

2012

WIREs Comput Mol Sci

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The present paper is concerned with the description of highly excited rotational and/or vibrational states of molecules in terms of localized vibrations or local modes. Local mode effects are most common in molecules with multiple equivalent H-X bonds, which give rise to equivalent H-X local mode stretching vibrations, and the theory is outlined for the simplest such case, that of an H 2 X molecule. In the local mode picture of molecular vibration, experimentally observed, initially unexpected near-degeneracies of vibrational states at high vibrational excitation, and of rotation-vibration states at high rotational excitation, can be explained in a relatively straightforward manner. The local mode theory predicts relations between the conventional rotation-vibration parameters whose values are determined in least-squares fittings to observed rotation-vibration transition frequencies or wavenumbers. It should be emphasized, however, that such relations are valid only for particular forms of the effective rotation-vibration Hamiltonian used in the spectral analysis. We illustrate the theory with examples of experimental spectroscopic work where local mode effects play an important role in the interpretation of the experimental findings. The fact that local mode vibrations not only cause clustering of highly excited vibrational energy levels, but also of highly rotationally excited rotation-vibration energy levels, has been understood fairly recently. We outline the theoretical background for this phenomenon and relate it to the existing experimental work.

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High-Resolution Spectroscopic Study of the (310) Local Mode Combination Band System of AsH3

Cited by 22 publications

References 14 publications

Absolute local mode vibrational band intensities of AsH3

Absolute local mode vibrational band intensities of AsH3

Force constants and transition intensities in the U(ν+1) model for molecular vibrational excitations

Local modes in vibration–rotation spectroscopy

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