Application of Deformational Self-Consistent Procedure and New Potential Expansion to Effective Reduction of Wavenumbers of Rotational and Vibration–Rotational Transitions of GeSX1Σ+

Molski, Marcin

doi:10.1006/jmsp.1998.7748

Cited by 21 publications

(16 citation statements)

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“…The value of x01 is known for LiH (see Table II), GaH [15], GeS [17], NaCl [29], N2 [30], ArH+ and BrCl [31]; they are reported in Table III. Its inspection reveals that GaH, ArH+ and LiH may be classified as son, N2 and NaCl as semi-rigid, whereas BrCl and GeS as rigid molecules.…”

Section: Resultsmentioning

confidence: 99%

“…In a more general case of molecules endowed with the effective potential (14), vibrational displacements of nuclei take place in a vicinity of a modified equilibrium conformation Rv J defined according to the criterion for a minimum An alteration R0 -> Rv, is a result of the centrifugal deformation [14][15][16][17] and NVE of high order (it) responsible for the appearance of the term E vJ 3(R) in the effective potential (14) and additional v-dependence of RvJ• Starting from this basic idea we express all terms in the wave equation (13) in which H is a Hamiltonian operator appearing in (21).…”

Section: Methodsmentioning

confidence: 99%

“…The obtained energies (30) depend not only on an unknown parameter Rv J, defined according to a general equilibrium condition (17) in which Equation (29) is amenable to straightforward solution in the WKB scheme [1] providing the term values in which but also on the energy levels EvJ hidden in the coefficients bvJn . To determine parameters qi from spectral data we must consequently work either in the DS-c scheme with one circulating parameter xvJ = (R -Rv J )/Rv J assuming EvJ E BO vJ, or in the generalized DS-c approach with two circulating parameters xvJand Ev J.…”

Section: Generalized Ds-c Proceduresmentioning

confidence: 99%

“…Another method is based on the deformable-body model (DBM) [13] and a deformationally self-consistent (DS-c) procedure (DS-cP) [14] of the treatment of spectral data. This approach was tested first on single isotopomers of several diatomic molecules [13,14], and then applied in the quantitative analysis of adiabatic and nonadiabatic rotational effects in GaH [15], LiH [16], and GeS [17] providing a satisfactory reproduction of the transitions detected by making use of fewer fitting parameters than in the standard approach [18][19][20]. Because the available spectral data were insufficient to allow a separate evaluation of , (3(R) representing nonadiabatic vibrational effects, we used in calculations the simplified DS-cP with all parameters s" constrained to zero.…”

Section: Introductionmentioning

confidence: 99%

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Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X¹Σ⁺

Molski

1999

Acta Phys. Pol. A

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An extension of deformationally self-consistent approach to a quantitative analysis of adiabatic and nonadiabatic effects in vibration-rotational spectra of diatomic molecules is presented. We consider vibrational displacements of nuclei in the vicinity of dynamical reference conformation R" j that depends not only on the rotational quantum number J through the action of centrifugal force, but also on the vibrational v one, through nonadiabatic vibrational effects of high order. The method is applied to LiH X 1L"±; reported wave numbers of transitions are reproduced with 3 =

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Generalized Ds-c Proceduresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X¹Σ⁺

Molski

1999

Acta Phys. Pol. A

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“…As the name suggests, the generalized power-series potentials possess type parameters such that prescribing specific numerical values into these parameters reduce the generalized power-series into the basic ones. The basis functions of Thakkar [22] and the Molski [23] are…”

Section: Introductionmentioning

confidence: 99%

A power series potential energy function with adjustable index

Lim

2011

J Math Chem

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A power-series potential energy function that is analogous to that of the Molski potential is proposed herein such that reductions to the Dunham and SimonsParr-Finlan (SPF) potential functions are obtained by prescribing numerical values of 0 and 1 respectively to a type parameter. The type parameter takes the form of an index instead of a multiplier in the case of the Molski potential. Verification of the proposed potential function was performed by comparing it alongside the Dunham, SPF and Ogilvie potentials in being fitted to the RKR results of CO diatomic molecule. The proposed potential with the selection of central value to its type parameter is a geometric mean analogy to the Ogilvie potential's arithmetic mean of the Dunham and SPF potential functions. Although prescription of any numerical value to the type parameter allows good curve fit within the range of RKR data, the extent of convergence is influenced by the choice of type parameter. Having shown the validity of the proposed potential, further studies is proposed in order to establish the comparative advantages of this potential with other power-series potential energy function.

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Deformationally self-consistent treatment of high-resolution coherent Raman spectra of14N2 and15N2 in the X1Σ+G electronic ground state

Molski

1999

J. Raman Spectrosc.

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The coherent Raman spectra of electrically discharged 14 N 2 and 15 N 2 were analysed using the deformationally self-consistent procedure for the treatment of spectral data. By making use of eight independent unconstrained parameters, 356 measured spectral lines were reproduced with s = 0.0023 cm −1 ,ŝ = 1.96 and F = 8.74 × 10 13 . From a marginally evaluated value of the parameter t N 0 , related to non-adiabatic rotational effects, we predicted a rough value of the rotational g-factor for 15 N 2 g 0 = −0.37(21), near the known experimental value g 0 = −0.2593(5). Fit with the constrained t N 0 yielded s = 0.0023 cm −1 ,ŝ = 1.96, F = 1.00×10 14 , and the set of seven well evaluated parameters representing the Born-Oppenheimer potential energy function and non-adiabatic vibrational effects.

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Application of Deformational Self-Consistent Procedure and New Potential Expansion to Effective Reduction of Wavenumbers of Rotational and Vibration–Rotational Transitions of GeSX1Σ+

Cited by 21 publications

References 21 publications

Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X¹Σ⁺

Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X¹Σ⁺

A power series potential energy function with adjustable index

Deformationally self-consistent treatment of high-resolution coherent Raman spectra of14N2 and15N2 in the X1Σ+G electronic ground state

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Application of Deformational Self-Consistent Procedure and New Potential Expansion to Effective Reduction of Wavenumbers of Rotational and Vibration–Rotational Transitions of GeSX1Σ+

Cited by 21 publications

References 21 publications

Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X1Σ+

Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X1Σ+

A power series potential energy function with adjustable index

Deformationally self-consistent treatment of high-resolution coherent Raman spectra of14N2 and15N2 in the X1Σ+G electronic ground state

Contact Info

Product

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Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X¹Σ⁺

Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X¹Σ⁺