Absorption spectra of AsH2 radical in 435–510nm by cavity ringdown spectroscopy

Zhao, Dongfeng; Qin, Chengbing; Ji, Min; Zhang, Qun; Chen, Yang

doi:10.1016/j.jms.2009.04.008

Cited by 7 publications

(8 citation statements)

References 11 publications

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“…The global minimum for this state is calculated to lie at 2.49 eV (20089 cm −1 ) and is characterized by an equilibrium geometry strongly shifted to larger bending angles (R e = 1.471 Å, θ e = 121.3 • ). The present calculated data for thẽ A state agree very well with the previous experimental 11, 16,17 and theoretical results 15,16,19 (see Table II). …”

Section: A Bending Potential Energy Curvessupporting

confidence: 91%

“…The Gaussian-03 suit of programs has also been employed in this study to calculate the optimized geometries, vibrational frequencies and electronic excitation energy at various levels of theory, from DFT/B3LYP to CCSD(T)/aug-cc-pVQZ. Zhao et al 17 have performed a cave ringdown spectroscopy (CRDS) study of the AsH 2 absorption in the 435-510 nm range with high sensitivity at the Doppler-limited resolution. They have obtained a number of molecular parameters for the first time and also refined values for the known ones.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio calculations of the electronic states of AsH2 including dissociation characteristics

Alekseyev

Buenker

Liebermann

2011

The Journal of Chemical Physics

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Multireference configuration interaction calculations have been carried out for low-lying electronic states of AsH(2). Bending potentials for the ten lowest states of AsH(2) are obtained in C(2v) symmetry for As-H distances fixed at the the ground state equilibrium value of 2.845 a(0), as well as for the minimum energy path constrained to R(1) = R(2). The calculated equilibrium geometries for the X̃(2)B(1) ground state and the Ã(2)A(1) excited state agree very well with the previous experimental and theoretical results, whereas the data for the higher-lying states are obtained for the first time. Asymmetric potential energy surface (PES) cuts (at R(1) = 2.845 a(0), θ = 90.7°) and two-dimensional (2D) PESs for the lowest three states are also new. The calculated ab initio data are used for analysis of possible AsH(2) photodissociation channels and predissociation effects. It is shown that the Ã(2)A(1)-X̃(2)B(1) transition dipole moment decreases with increasing bending angle, which influences the intensity distribution in the Ã(0,0,0)→X̃ emission spectrum (v(2)'' bending series), shifting its maximum to smaller v(2)'' quantum numbers.

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Section: A Bending Potential Energy Curvessupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Ab initio calculations of the electronic states of AsH2 including dissociation characteristics

Alekseyev

Buenker

Liebermann

2011

The Journal of Chemical Physics

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“…AsH 2 is important as an intermediate in chemical vapor etching of gallium arsenide ͑GaAs͒ in the semiconductor industry, when arsine ͑AsH 3 ͒ is used as a precursor. [1][2][3] This has provided a stimulus for various spectroscopic investigations, which include absorption, 4 emission, 5 microwave ͑MW͒, 6,7 far infrared laser magnetic resonance ͑FIR-LMR͒, 3 laser induced fluorescence ͑LIF͒, 8 dispersed fluorescence ͕or single vibronic level ͑SVL͒ emission͖ 8 and cavity ringdown ͑CRD͒ absorption 9 spectroscopic studies ͑detailed discussions on previous spectroscopic studies on AsH 2 can be found in Refs. 3, 8, and 9, and hence they will not be repeated here͒.…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculations on the X̃ B21 and Ã A21 states of AsH2, and Franck–Condon simulation, including anharmonicity, of the Ã(,,)-X̃ single vibronic level emission spectrum of AsH2

Lee

Mok

Chau

et al. 2010

The Journal of Chemical Physics

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Restricted-spin coupled-cluster single-double plus perturbative triple excitation {RCCSD(T)} calculations were carried out on the X (2)B(1) and A (2)A(1) states of AsH(2) employing the fully relativistic small-core effective core potential (ECP10MDF) for As and basis sets of up to the augmented correlation-consistent polarized valence quintuple-zeta (aug-cc-pV5Z) quality. Minimum-energy geometrical parameters and relative electronic energies were evaluated, including contributions from extrapolation to the complete basis set limit and from outer core correlation of the As 3d(10) electrons employing additional tight 4d3f2g2h functions designed for As. In addition, simplified, explicitly correlated CCSD(T)-F12 calculations were also performed employing different atomic orbital basis sets of up to aug-cc-pVQZ quality, and associated complementary auxiliary and density-fitting basis sets. The best theoretical estimate of the relative electronic energy of the A (2)A(1) state of AsH(2) relative to the X (2)B(1) state including zero-point energy correction (T(0)) is 19,954(32) cm(-1), which agrees very well with available experimental T(0) values of 19,909.4531(18) and 19,909.4910(17) cm(-1) obtained from recent laser induced fluorescence and cavity ringdown absorption spectroscopic studies. In addition, potential energy functions (PEFs) of the X (2)B(1) and A (2)A(1) states of AsH(2) were computed at different RCCSD(T) and CCSD(T)-F12 levels. These PEFs were used in variational calculations of anharmonic vibrational wave functions, which were then utilized to calculate Franck-Condon factors (FCFs) between these two states, using a method which includes allowance for anharmonicity and Duschinsky rotation. The A(0,0,0)-X single vibronic level (SVL) emission spectrum of AsH(2) was simulated using these computed FCFs. Comparison between simulated and available experimental vibrationally resolved spectra of the A(0,0,0)-X SVL emission of AsH(2), which consist essentially of the bending (2(n)) series, suggests that there is a significant loss in intensity in the low emission energy region of the experimental spectrum.

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“…The previous experimental studies on the excited states of AsH 2 mainly focus on 1 2 A 1 state, 7À11 whose experimental equilibrium geometry are R AsH ¼ 1:4834 A and HAsH ¼ 123:084ð7Þ , respectively. 24 The results of the MRSDCI for 1 2 A 1 state are R AsH ¼ 1:530 A and HAsH ¼ 122:50 at 2.635 eV, respectively. 15 The SAC-CI/cc-pVTZ geometry of 15 which is due to that only small 3-21G* basis set is employed.…”

Section: -3mentioning

confidence: 97%

“…23 In the same year, Zhao and coworkers reported the cavity ringdown spectra of jet-cooled AsH 2 radical recorded in the wavelength range of 435À510 nm, they also derived the equilibrium parameters as follows: r 00 e ¼ 1:5249 A, 00 e ¼ 90:765 for theX 2 B 1 state, and r 0 e ¼ 1:4981ð25Þ A, 0 e ¼ 121:659ð19Þ for theÃ 2 A 1 state. 24 In 2011, Guo et al optimized the ground states of AsH 2 at B3LYP, B3PW91 and MP2 methods with four basis sets cc-pVNZ and augcc-pVNZ (N ¼ T ; Q), respectively. 25 As far as we know, there have been very few reports about theoretical studies of properties of the excited electronic states of AsH 2 , AsH þ 2 and AsH À 2 .…”

Section: Introductionmentioning

confidence: 99%

THE STUDY OF THE PROPERTIES OF THE GROUND- AND LOW-LYING EXCITED STATES OF ASH₂, ${\rm ASH}_{2}^{+}$ AND ${\rm ASH}_{2}^{-}$

Huo

Wang

et al. 2013

J. Theor. Comput. Chem.

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The properties of the ground and excited states of AsH 2 , AsH þ 2 and AsH À 2 have been investigated by using symmetry-adapted-cluster (SAC)/symmetry-adapted-cluster con¯guration interaction (SAC-CI) method. The geometry of the ground state of AsH 2 is optimized at SAC method with di®erent basis sets. The calculated results with cc-pVTZ and cc-pVQZ basis sets are in very good agreement with the experimental and previous theoretical data. The geometry and the properties of eight low-lying electronic excited states of AsH 2 are obtained at SAC-CI/ cc-pVTZ and SAC-CI/cc-pVQZ level, including geometries, vertical excitation energies, adiabatic excitation energies, transition dipole moments, and oscillation strengths. Employing the same theoretical level as AsH 2 , the geometries, adiabatic ionization potentials (AIPs), and vertical ionization potentials (VIPs) of the ground and eight low-lying electronic states of AsH þ 2 are investigated as well as the geometries, vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of nine electronic states of AsH À 2 . Comparing with the available experimental or previous theoretical data, the SAC/SAC-CI/cc-pVTZ and SAC/SAC-CI/ cc-pVQZ results are reliable for AsH 2 , AsH þ 2 and AsH À 2 . The predicted results can a®ord the useful information for one to deeply investigate them from the spectral experiment.

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Absorption spectra of AsH2 radical in 435–510nm by cavity ringdown spectroscopy

Cited by 7 publications

References 11 publications

Ab initio calculations of the electronic states of AsH2 including dissociation characteristics

Ab initio calculations of the electronic states of AsH2 including dissociation characteristics

Ab initio calculations on the X̃ B21 and Ã A21 states of AsH2, and Franck–Condon simulation, including anharmonicity, of the Ã(,,)-X̃ single vibronic level emission spectrum of AsH2

THE STUDY OF THE PROPERTIES OF THE GROUND- AND LOW-LYING EXCITED STATES OF ASH₂, ${\rm ASH}_{2}^{+}$ AND ${\rm ASH}_{2}^{-}$

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Absorption spectra of AsH2 radical in 435–510nm by cavity ringdown spectroscopy

Cited by 7 publications

References 11 publications

Ab initio calculations of the electronic states of AsH2 including dissociation characteristics

Ab initio calculations of the electronic states of AsH2 including dissociation characteristics

Ab initio calculations on the X̃ B21 and Ã A21 states of AsH2, and Franck–Condon simulation, including anharmonicity, of the Ã(,,)-X̃ single vibronic level emission spectrum of AsH2

THE STUDY OF THE PROPERTIES OF THE GROUND- AND LOW-LYING EXCITED STATES OF ASH2, ${\rm ASH}_{2}^{+}$ AND ${\rm ASH}_{2}^{-}$

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THE STUDY OF THE PROPERTIES OF THE GROUND- AND LOW-LYING EXCITED STATES OF ASH₂, ${\rm ASH}_{2}^{+}$ AND ${\rm ASH}_{2}^{-}$