Structures and potential energy functions of the ground states of BeH, BeD, BeT molecules

Mei, Xu; Rong-Kai, Wang; Rong-Feng, Linghu; Yang, Xiangdong

doi:10.7498/aps.56.769

Acta Phys. Sin.

2007

DOI: 10.7498/aps.56.769

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Structures and potential energy functions of the ground states of BeH, BeD, BeT molecules

Xu Mei¹,

Wang Rong-Kai²,

Linghu Rong-Feng³

et al.

Abstract: In this paper，the structures and potential energy functions of the ground states of BeH, BeD, BeT molecules are investigated by quantum mechanical ab initio method in the level of QCISD(T)/aug-cc-pVTZ and CCSD(T)/6-311++G(3df，2pd). The spectroscopic data, ωe，ωeχe，Be，αe and De for the ground states obtained from the calculation are in good agreement with the data from experiment. It indicates that the potential energy functions of BeH, BeD, BeT can be expressed by the corrected Murrell-Sorbie functions.

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New method on constructing analytic potential function of diatomic molecules

Wang

2008

Wuhan Univ. J. Nat. Sci.

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A new method on constructing analytical potential energy functions is presented, and then a relatively universal analytical potential energy function for precisely calculating the spectra of diatomic molecules and ions is derived. Furthermore, six kinds of common potential energy curves containing three main potential curves i.e. steady state, metastable state and repulsive state are obtained from this potential energy function. Finally, spectroscopic parameters of thirteen diatomic molecules and ions including 2 2BeD-, BeT-X X + + and 1 2 Nag X + etc are calculated by using the potential function, as a consequence, all calculation results are in good agreement with experimental data.Analytical potential energy functions are of great significance in the study of material science, molecular spectrum reaction dynamics of atoms and molecules, vibrational and rotational energy-level structures of molecules, interactions between laser and matter, photoionization etc [1][2][3][4][5][6][7] . So far, the representative analytical potential energy function are Morse potential, Rydberg potential, Murrell-Sorbie (MS) potential. Huxley-Murrell-Sorbie (HMS) potential and TT potential etc. Recently, Sun et al [8] have proposed an energy-consistent method (ECM) and a potential function of a diatomic system called ECM potential. In this paper, a cosine function with a phase factor is used as basic potential energy function through renormalization to the phase factor, a relatively universal potential energy function applied to both neutral diatomic molecules and charged diatomic molecular ions is given. Spectroscopic parameters of thirteen diatomic molecules and ions are calculated and compared with experimental data.

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New method on constructing analytic potential function of diatomic molecules

Wang

2008

Wuhan Univ. J. Nat. Sci.

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Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

Shi¹,

Zhang²,

Zhang³

et al. 2011

Chinese Phys. B

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The analytical potential energy function of flue gas SO₂(X¹A₁)

Wu¹,

Xie²,

Yu³

et al. 2012

Chinese Phys. B

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The equilibrium structure of flue gas SO2 is optimized using the density functional theory (DFT)/B3P86 method and CC-PV5Z basis. The result shows that it has a bent (C2V, X1A1) ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics (AMRS), the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and O2 are fitted by the modified Murrell—Sorbie+c6 (M-S+c6) potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 (X1A1) molecule is derived using the many-body expansion theory. The contour lines are constructed, which show the static properties of SO2 (X1A1), such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.

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Structures and potential energy functions of the ground states of BeH, BeD, BeT molecules

Cited by 3 publications

References 0 publications

New method on constructing analytic potential function of diatomic molecules

New method on constructing analytic potential function of diatomic molecules

Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

The analytical potential energy function of flue gas SO₂(X¹A₁)

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Structures and potential energy functions of the ground states of BeH, BeD, BeT molecules

Cited by 3 publications

References 0 publications

New method on constructing analytic potential function of diatomic molecules

New method on constructing analytic potential function of diatomic molecules

Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H2O, HDO, D2O, HTO, DTO, and T2O) under dipole electric field

The analytical potential energy function of flue gas SO2(X1A1)

Contact Info

Product

Resources

About

Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

The analytical potential energy function of flue gas SO₂(X¹A₁)