Calculation of centrifugal distortion constants for diatomic molecules from RKR potentials

Albritton, D. L.; Harrop, W.J.; Schmeltekopf, A. L.; Zare, Richard N.

doi:10.1016/0022-2852(73)90024-6

Cited by 111 publications

(18 citation statements)

References 20 publications

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“…The earliest efforts [1,2] concentrated on the application of semiclassical methods and met with variable success. Least-squares fitting methods of eigenvalues or expectation values were later adopted by Beckel [3] and Tellinghuisen [4], respectively, while other investigators concentrated on the application of quantum mechanical perturbation theory [5][6][7]. The most recent formulation of the problem by Korek and Kobeissi [8] involved application of the canonical functions method (CFM).…”

Section: Introductionmentioning

confidence: 99%

Exact analytical expressions for diatomic rotational and centrifugal distortion constants for a Kratzer–Fues oscillator

Hajigeorgiou

2006

Journal of Molecular Spectroscopy

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Section: Introductionmentioning

confidence: 99%

Exact analytical expressions for diatomic rotational and centrifugal distortion constants for a Kratzer–Fues oscillator

Hajigeorgiou

2006

Journal of Molecular Spectroscopy

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“…Figure 1 shows potential curves for the ground and excited electronic states of Cs 2 that were constructed using the parameters calculated herein. The reliability of the potential curves constructed on their basis was checked by calculating rotational B v and centrifugal constants D v and H v by a perturbation method for the diatomic rotating oscillator model [25]:…”

Section: Introductionmentioning

confidence: 99%

Calculation of radiative parameters for the $$ {A^1}\sum\nolimits_u^{+} {{X^1}} \sum\nolimits_g^{+} {} $$ -transition of cesium dimer

Smirnov

2010

J Appl Spectrosc

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539.194 Radiative parameters for vibrational bands (0 ≤ v′ ≤ 30, 0 ≤ v′′ ≤ 59) of the A 1 Σ u + −X 1 Σ g + -electronic transition of a cesium dimer are calculated. These include vibronic band wavenumbers, Franck-Condon factors, Einstein coefficients for spontaneous emission, absorption band oscillator strengths, and radiative lifetimes for vibrational levels of the excited electronic state. Vibrational energies and wave functions for the ground and excited electronic states were found by a numerical solution of the radial wave equation based on potential curves plotted during the course of the study.

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“…Calculation of the rotational, B v , and centrifugal, D v and H v , constants for the vibrational levels of the ground and excited electronic states was carried out by the method of perturbations for the model of the rotating oscillator of a biatomic molecule [13]:…”

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confidence: 99%

Calculation of the Spectroscopic Constants and Strength of the Electron Transition A0+-X 1Σ+ of the AgAu Molecule

Smirnov

2005

J Appl Spectrosc

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539.194 The vibrational, rotational, and centrifugal constants for the electronic states A and X 1 Σ + of the AgAu molecule have been calculated. The calculation is based on the Morse potential functions that were used to approximate the real potential curves of the ground and excited states of AgAu. Using the experimental data on the lifetime of the vibrational levels of the excited electronic state, the strength of the A-X transition was calculated.Keywords: potential curve; radial wave equation; vibrational, rotational, and centrifugal constants; electron transition strength.Introduction. Clusters of transition metals are finding wide practical application as effective catalysts of heterogeneous processes, and they also are important components of highly sensitive sensory systems. This explains the high interest in the study of the electronic structure of these clusters. From the viewpoint of the electronic structure, small clusters (dimers) of transition metals are the simplest ones.In his previous works, the present author calculated the spectroscopic constants for the ground and excited electronic states as well as the factors of the Franck-Condon dimers (Cu 2 , Ag 2 , Au 2 ) [1-5] and of mixed dimers (CuAg, CuAu) [6, 7] of the atoms of the 1st-group transition metals from the periodic table of elements. The calculations were performed by the quantum-chemical method on the basis of semiempirical potential curves. Comparison between the predicted and experimental vibrational, rotational, and centrifugal constants has proved the high accuracy of the method of calculation of molecular constants. In the present work, the spectroscopic constants are calculated for the ground (X 1 Σ + ) and excited (A0 + ) electronic states of the AgAu molecule, the characteristic feature of which is a more complex structure of the spectrum in comparison with the earlier considered biatomic heteronuclear molecules [6,7], which is due to the higher density of the electronic, vibrational, and rotational energy levels.Investigations of the spectrum of the A0 + -X 1 Σ + transition of 107 Ag 197 Au by various laser methods, the technique of supersonic molecular beams, and selective mass spectrometry were carried out in [8,9]. Only vibrational constants for combining states were determined. The spectral resolution appeared insufficient for studying the rotational structure of the electronic-vibrational bands and obtaining rotational constants.Construction of Potential Curves. To construct the semiempirical potential curve of a biatomic molecule, experimental data on its vibrational and rotational constants are needed. As was noted, there are no experimental data on rotational data for the X 1 Σ + -and A states of AgAu; therefore in the present work, using the experimental values of the equilibrium internuclear distances of the basic electronic states of Ag 2 [10] and Au 2 [8], the equilibrium internuclear distance for the ground state r e (X 1 Σ + ) of AgAu was estimated by the additivity rule as 2.501 A°. Preliminary calculations ...

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Calculation of centrifugal distortion constants for diatomic molecules from RKR potentials

Cited by 111 publications

References 20 publications

Exact analytical expressions for diatomic rotational and centrifugal distortion constants for a Kratzer–Fues oscillator

Exact analytical expressions for diatomic rotational and centrifugal distortion constants for a Kratzer–Fues oscillator

Calculation of radiative parameters for the $$ {A^1}\sum\nolimits_u^{+} {{X^1}} \sum\nolimits_g^{+} {} $$ -transition of cesium dimer

Calculation of the Spectroscopic Constants and Strength of the Electron Transition A0+-X 1Σ+ of the AgAu Molecule

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