Study on the physical properties of molecule LiF in external electric field

Mei, Xu; Rong-Feng, Linghu; Ying-Fa, Li; Yang, Xiangdong; Wang, Xiaolu

doi:10.7498/aps.61.093102

Acta Phys. Sin.

2012

DOI: 10.7498/aps.61.093102

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Study on the physical properties of molecule LiF in external electric field

Xu Mei¹,

Linghu Rong-Feng²,

Li Ying-Fa³

et al.

Abstract: In this paper,the ab initio method of quantum mechanics is used to optimize the geometric structure of the ground state of LiF molecule with the DFT B3LYP method and 6-311basis in electric fields ranging from -0.015 to 0.015 a.u. The effects of external electric fields on the system energy, bond distance, dipole moment,energy levels, HOMO-LUMO gaps, charge distribution and the infrared spectrum are studied. The results show that the molecular bond distance, dipole moment, HOMO-LUMO gaps and the total atomic ch… Show more

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Cited by 2 publications

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Molecular properties and potential energy function model of BH under external electric field

Wu¹,

Tan²,

Wan³

et al. 2013

Chinese Phys. B

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Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.

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Molecular properties and potential energy function model of BH under external electric field

Wu¹,

Tan²,

Wan³

et al. 2013

Chinese Phys. B

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show abstract

The ground state properties and excitation properties for the SnSe molecule under different external electric fields

Wang¹,

Huang²,

Yang³

2013

Acta Phys. Sin.

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Effects of electric field ranging from -0.04 to 0.04 a.u., on the equilibrium structure, mulliken atomic charges, the highest occupied molecular orbital(HOMO) energy level, the lowest unoccupied molecular orbital(LUMO) energy level, energy gap, fermi energy, harmonic frequency and infrared intensities of SnSe ground state molecule are investigated by employing density functional (B3LYP) method with SDB-cc-pVTZ for Sn atom and 6-311++G** basis sets for Se atom. The magnitude and direction of the external electric field have significant effects on these characteristics of SnSe molecule. The results show that the bond length is proved to be first decreasing, and then increasing with the increase of the external field, and the minimum value is 0.2317 nm when the field strength is equal to 0.03 a.u.; electric dipole moment is found to increase linearly with the increase of external field, but the HOMO energy EH, LUMO energy EL, energy gap Eg and fermi energy EF are proved to decrease with the increase of external field. The total energy and harmonic frequency are found to first increase, and then decrease, but the infrared intensities are proved to first decrease, and then increase. The wavelengths from ground state to the first ten excited states are found to increase, but the excited energies are decreasing with the increase of the external field. Meanwhile, the sequence of excited states for SnSe molecule can be changed, and some prohibited transition can be allowed under an external field.

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Study on the physical properties of molecule LiF in external electric field

Cited by 2 publications

References 13 publications

Molecular properties and potential energy function model of BH under external electric field

Molecular properties and potential energy function model of BH under external electric field

The ground state properties and excitation properties for the SnSe molecule under different external electric fields

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