Calculation of Multiplet Energies of Ruby Under Pressure Based on One-Electron DV-Xα Approach

Novita, Mega and Ogasawara, Kazuyoshi (2016) Calculation of Multiplet Energies of Ruby Under Pressure Based on One-Electron DV-Xα Approach. In: The 29th annual meeting of Society for Discrete Variational Xα Japan, 8-9 Agustus 2016, University of Hyogo, Japan.

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Abstract

The trivalent chromium ion activated in alumina crystal, ruby, has been studied in a great number of experiments and calculations. Although there are many reports on the ab-initio calculations of absorption spectra and multiplet energies of ruby based on many-electron approach, the investigation based on one-electron approach is basically impossible except for some particular states such as 4T2 and 2E. Here we calculated the transition energies from the 4A2 state (ground state) to 4T2 state (U-band) and to 2E (R-line) of ruby under pressure based on one-electron approach. The molecular orbital calculations were performed using discrete variational Xα approach, while the multiplet energies were estimated by utilizing Slater’s transition state method. By a combination of these methods, the theoretical multiplet energies of ruby under pressure have been successfully reproduced. We proposed an improved formula to estimate R-line energy which is important to improve the agreement with experiment. Keywords: First-principles, ab-initio, optimized, CASTEP, R line, U band

Item Type: Conference or Workshop Item (Lecture)
Subjects: Q Science > Q Science (General)
Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Fakultas Teknik dan Informatika
Fakultas Teknik dan Informatika
Depositing User: mega novita Upgris
Date Deposited: 13 Oct 2017 08:58
Last Modified: 17 Oct 2017 06:21
URI: http://eprints.upgris.ac.id/id/eprint/90

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