Theoretical Study of the Spectrum of Ruby

SHEN Yi-Min; LI Bo-Fu; SUN Jia-Zhong

doi:10.11858/gywlxb.1990.03.002

Volume 4 Issue 3

Jul 2015

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Chinese Journal of High Pressure Physics > 1990 > 4(3): 167-174 .

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SHEN Yi-Min, LI Bo-Fu, SUN Jia-Zhong. Theoretical Study of the Spectrum of Ruby[J]. Chinese Journal of High Pressure Physics, 1990, 4(3): 167-174 . doi: 10.11858/gywlxb.1990.03.002

Citation:

SHEN Yi-Min, LI Bo-Fu, SUN Jia-Zhong. Theoretical Study of the Spectrum of Ruby[J]. Chinese Journal of High Pressure Physics, 1990, 4(3): 167-174 . doi: 10.11858/gywlxb.1990.03.002

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Theoretical Study of the Spectrum of Ruby

doi: 10.11858/gywlxb.1990.03.002

Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

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Corresponding author: SHEN Yi-Min
Received Date: 01 Jan 1990
Rev Recd Date: 01 Jan 1990
Issue Publish Date: 05 Sep 1990

Abstract

Abstract

A restricted Hartree-Fock SCF calculation on ruby was carried out. The excitation energies of d-d transition in ruby was calculated by means of irreducible tensor method based on the calculated molecular orbitals. The calculated excitation energies agree fairly well with those observed within 900 cm-1. In addition, calculation results show that the frequency of the ruby R1 line (4A12E) decreases as pressure increases.
- Ruby,
- d-d transition,
- high-pressure red shift,
- RHF,
- irreducible tensor

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References(27)

References

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Theoretical Study of the Spectrum of Ruby

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