Open AccessProperties of ground state and spectrum of CdSe in different external electric fields
Author(s) -
Yinan Wu,
Shi-Xiong Li,
Jian Hao,
Xu Mei,
Guangyu Sun,
Linghu Rong-Feng
Publication year - 2015
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.64.153102
Subject(s) - excited state , excitation , atomic physics , ground state , dipole , electric field , homo/lumo , physics , electric dipole moment , oscillator strength , molecular physics , molecule , spectral line , quantum mechanics
Density functional theoretical (B3PW91) method with LANL2 DZ basis sets has been used to study the equilibrium structure, total energy, the highest occupied molecular orbital (HOMO) energy level, the lowest unoccupied molecular orbital(LUMO) energy level, energy gap, dipole moment, atomic charge distribution, infrared intensities of CdSe ground state molecule etc. in different intense electric fields. The excitation energy, wavelengths and oscillator strengths in ground state and the first nine different excited states are investigated by the time-dependent density functional (B3PW91) method in external electric fields. Results show that the excitation wavelength is in agreement with the experimental result and the excitation energy is close to the experimental data. With the increase of the external field, the bond length, electric dipole moment, infrared intensities are observed to decrease first, and increase afterwards. But the HOMO energy, LUMO energy, energy gap are seen to decrease. And the total energy and harmonic frequency are found to increase first, and then decrease. In addition, the external electric fields have significant effects on the excitation energy, wavelength and oscillator strengths of CdSe molecule.