Rotational−Vibrational Levels of Diatomic Molecules Represented by the Tietz−Hua Rotating Oscillator

Kunc, Joseph A.; Gordillo‐Vázquez, F. J.

doi:10.1021/jp962817d

Cited by 79 publications

(67 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…2 In terms of the wave functions for diatomic molecules, one can calculate the transition dipole matrix elements. [3][4][5] Some authors have investigated analytical solutions of the Schrödinger equation with typical diatomic molecule potential models, such as the Morse potential, 6 Deng−Fan potential, 7-10 Rosen−Morse potential, 11,12 Manning−Rosen potential, [13][14][15][16][17] Wei potential, 18 and Schiöberg potential. 19 In 1932, Rosen and Morse 20 proposed a potential energy function for polyatomic molecules: (1) U RM (r) ϭ B tanh (r/d) Ϫ C sech 2 (r/d)…”

Section: Introductionmentioning

confidence: 99%

Molecular energies of the improved Rosen−Morse potential energy model

2014

View full text Add to dashboard Cite

We solve the Schrödinger equation with the improved Rosen−Morse empirical potential energy model. The rotationvibrational energy spectra and the unnormalized radial wave functions have been obtained. The interaction potential energy curves for the 3 3 ⌺ g + state of the Cs 2 molecule and the 5 1 ⌬ g state of the Na 2 molecule are modeled by employing the improved Rosen−Morse potential and the Morse potential. Favourable agreement for the improved Rosen−Morse potential is found in comparing with the Rydberg−Klein−Rees potential. The vibrational energy levels predicted by using the improved Rosen−Morse potential for the 3 3 ⌺ g + state of Cs 2 and the 5 1 ⌬ g state of Na 2 are in better agreement with the Rydberg−Klein−Rees data than the predictions of the Morse potential.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular energies of the improved Rosen−Morse potential energy model

2014

View full text Add to dashboard Cite

show abstract

“…In Table 1 Spectroscopic constants for some diatomic molecules in the ground electronic state [28,29]: Re is the molecular bond length, ωe the vibrational frequency, the relative atomic mass, D the dissociation energy, ˇ the Morse constant, Be the rotational constant and ωexe the anharmonicity constant. order to achieve this objective we shall suppose that the cross section j l ijkl is a function of the diameters of the colliding molecules, which depend on the rotational and vibrational states (j, i) of the molecules.…”

Section: Molecular Diametersmentioning

confidence: 99%

“…First we calculate the size of these molecules for different excited states according to the model proposed in Refs. [24,28]. Then we evaluate the contribution of rotational states to the size of the oscillator.…”

Section: Introductionmentioning

confidence: 99%

Effect of molecular diameters on state-to-state transport properties: The shear viscosity coefficient

Кустова

Kremer

2015

Chemical Physics Letters

View full text Add to dashboard Cite

“…In the present work, the spectroscopic parameters for three diatomic molecules (LiH, H 2 , HF) are summarized in table1 [15,16,17], dissociation energy is obtained using (eq.4) compared with another energy. and potential energy curves for two functions began with Varshni potential function for ground 1 Σ + state (eq.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Study for Potential Energy Curves, Dissociation Energy and Molecular Properties for (LiH, H<sub>2</sub>, HF) Molecules

Ayaash

2015

ILCPA

View full text Add to dashboard Cite

ABSTRACT.A theoretical study has been carried out of calculating dissociation energies and potential energy curves (Deng-Fan potential and Varshni potential) and molecular parameters of of ground state of diatomic molecules (LiH, H 2 , HF). Dissociation energies and potential energy curves depended on spectroscopic constants (ω e , ω e x e , r e , α, µ, β , ) and our results has been compared with experimental results. Molecular and electronic properties as ε HOMO , ε LUMO, ionization potentials (IP), electron affinities (EA) and binding energy was performed by using B3P86/6-311++g** method and Gaussian program 03, the results is well in a agreement with that of other researchers. INTRODUCTIONA potential energy curve is a graphical representation of the change in potential energy of the molecule as a function of the distortion of the bond of the molecule from its equilibrium distance. The knowledge of potential energy curves is of prime importance in the study of diatomic molecular spectra [1]. In the calculations of Franck Condon factor, dissociation energy and thermodynamic quantities etc, the studies of potential energy carves are necessary. The empirical potential energy functions like Varshni [2] and Deng-Fan potential [3] are usually applied and the potential energy carves are drawn. Naturally to compute the turning points of various vibrational levels the accurate spectroscopic constants are required. The empirical potential energy functions also require these molecular constants.Lithium hydride, the simplest stable metallic hydride, and the subject of an extensive review in 1993, continues to generate intense theoretical and spectroscopic interest. In particular, it provides a testing ground for new techniques, permits validation of approximate methods, and the existence of various isotopes allows analysis of the breakdown of the Born-Oppenheimer (BO) approximation. Of additional interest are the mutual neutralization of Li + and H − ions.[4] Hydrogen fluoride is a chemical compound with the formula HF. This colorless gas is the principal industrial source of fluorine, often in the aqueous form as hydrofluoric acid, and thus is the precursor to many important compounds. HF is widely used in the petrochemical industry and is a component of many super acids. Hydrogen fluoride boils just below room temperature whereas the other hydrogen halides condense at much lower temperatures. Unlike the other hydrogen halides, HF is lighter than air and diffuses relatively quickly through porous substances. Hydrogen fluoride is a highly dangerous gas, forming corrosive and penetrating hydrofluoric acid upon contact with tissue. The gas can also cause blindness by rapid destruction of the corneas [5,6].Theoretical determination of the dissociation energy of the simplest, prototypical chemical bond in the hydrogen molecule has a long history. It started in 1927, very shortly after the discovery of quantum mechanics, by the work of Heitler and London [7] who approximately solved the Schrödinger equation for two electrons ...

show abstract

Rotational−Vibrational Levels of Diatomic Molecules Represented by the Tietz−Hua Rotating Oscillator

Cited by 79 publications

References 13 publications

Molecular energies of the improved Rosen−Morse potential energy model

Molecular energies of the improved Rosen−Morse potential energy model

Effect of molecular diameters on state-to-state transport properties: The shear viscosity coefficient

Theoretical Study for Potential Energy Curves, Dissociation Energy and Molecular Properties for (LiH, H<sub>2</sub>, HF) Molecules

Contact Info

Product

Resources

About