On the study of the vibrational energy levels of Arsine molecule

Sanzharov, N.; Leroy, Claude; Ulenikov, O.N.; Bekhtereva, E.S.

doi:10.1016/j.jms.2007.10.007

Cited by 3 publications

(6 citation statements)

References 38 publications

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“…Table 2 shows the 26 lowest-lying experimentally derived vibrational states compared to our calculations. Term values known to sub-wavenumber accuracy are taken from Sanzharov et al 16 ; the remaining eight bands are from the work by Halonen et al 58 and have an estimated 2 cm −1 uncertainty, although this may be larger for the 5050−5200 cm −1 bands 59 . Using the VQZ-PP-F12 and AVQZ-DK PESs the experimentally derived values of the four fundamentals are reproduced to within 10 cm −1 and 14 cm −1 respectively.…”

Section: Nuclear Motion Calculationsmentioning

confidence: 99%

“…This covers all strong bands under 7000 cm −1 , and should aid any future labelling of AsH 3 spectra. Table 5 compares the calculated J = 0 term values under 7000 cm −1 , computed using our refined PES, AsH 3 -CYT18, to the experimentally observed values 16,58 . Vibrational labels above 5000 cm −1 are tentative.…”

Section: Rovibrational Energiesmentioning

confidence: 99%

“…The residual differences between our calculated J = 0 term values and those of experiment can be removed from the final line list by utilising an empirical basis set correction (EBSC) 31 , whereby our calculated band centres are simply replaced by the corresponding experimental values. We employed the EBSC for all experimentally known bands taken from 16 , except the suspicious 2ν l=2 4 band. Figure 2 displays the difference between our calculated energies and those derived from experiment for states with J ≤ 6 taken from Refs.…”

Section: Bandmentioning

confidence: 99%

“…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%

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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: Nuclear Motion Calculationsmentioning

confidence: 99%

Section: Rovibrational Energiesmentioning

confidence: 99%

Section: Bandmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A variationally computed room temperature line list for AsH₃

Coles

Yurchenko

Kovacich

et al. 2019

Phys. Chem. Chem. Phys.

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“…In this form it is clear that the dependence of its matrix elements upon the quantum numbers n 1 , n 2 and n b are similar to that of a usual Fermi interaction operator. However contrarily to the later, which leads to convergence problems for high values of the quantum numbers, the other factor the matrix elements of which behave roughly as We already defined a similar operator adapted to XY 3 pyramidal molecules in [34,35] and already proved that this operator does not require the knowledge of N s and N b for low values of the quantum numbers n 1 , n 2 and n 3 as it physically must be near the minimum of the potential function.…”

Section: Effective Stretch-bend Interaction Operatorsmentioning

confidence: 99%

A Global Algebraic Treatment for XY2 Molecules : Application to D2S

Gromova,

Michelot,

Leroy

et al. 2008

Preprint

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We suggest to use for XY 2 molecules some results previously established in a series of articles for vibrational modes and electronic states with an E symmetry type. We first summarize the formalism for the standard u(2) ⊃ su(2) ⊃ so(2) chain which, for its most part, can be kept for the study of both stretching and bending modes of XY 2 molecules. Next the also standard chain u(3) ⊃ u(2) ⊃ su(2) ⊃ so(2) which is necessary, within the considered approach, is introduced for the stretching modes. All operators acting within the irreducible representation (irrep) [N 00] ≡ [N 0] of u(3) are built and their matrix elements computed within the standard basis. All stretch-bend interaction operators taking into account the polyad structure associated with a resonance ω 1 ≈ ω 3 ≈ 2 ω 2 are obtained. As an illustration, an application to the D 2 S molecular system is considered, especially the symmetrization in C 2v . It is shown that our unitary formalism allows to reproduce in an extremely satisfactory way all the experimental data up to the dissociation limit.

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Entropy correlation and entanglement for mixed states in an algebraic model

Hou¹,

Chen²,

Wan³

et al. 2009

J. Phys. A: Math. Theor.

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As an alternative with potential connections to actual experiments, other than the systems more usually used in the field of entanglement, the dynamics of entropy correlation and entanglement between two anharmonic vibrations in a well-established algebraic model, with parameters extracted from fitting to highly excited spectral experimental results for molecules H2O and SO2, is studied in terms of the linear entropy and two negativities for various initial states that are respectively taken to be the mixed density matrices of thermal states and squeezed states on each mode. For a suitable parameter in initial states the entropies in two stretches can show positive correlation or anti-correlation. And the linear entropy of each mode is positively correlated with the negativities just for the mixed-squeezed states with small parameters in H2O while they do not display any correlation in other cases. For the mixed-squeezed states the negativities exhibit dominantly positive correlations with an effective mutual entropy. The differences in the linear entropy and the negativities between H2O and SO2 are discussed as well. Those are useful for molecular quantum computing and quantum information processing.

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On the study of the vibrational energy levels of Arsine molecule

Cited by 3 publications

References 38 publications

A variationally computed room temperature line list for AsH₃

A variationally computed room temperature line list for AsH₃

A Global Algebraic Treatment for XY2 Molecules : Application to D2S

Entropy correlation and entanglement for mixed states in an algebraic model

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On the study of the vibrational energy levels of Arsine molecule

Cited by 3 publications

References 38 publications

A variationally computed room temperature line list for AsH3

A variationally computed room temperature line list for AsH3

A Global Algebraic Treatment for XY2 Molecules : Application to D2S

Entropy correlation and entanglement for mixed states in an algebraic model

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Product

Resources

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A variationally computed room temperature line list for AsH₃

A variationally computed room temperature line list for AsH₃