Second-order multiconfigurational Dirac–Fock calculations on boronlike ions
✍ Scribed by Marius Jonas Vilkas; Yasuyuki Ishikawa; Konrad Koc
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 326 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Second-order multiconfigurational Dirac᎐Fock self-consistant-field calculations are reported for the ground and low-lying excited states of boronlike ions, Ne q5 , P q10 , Ca q15 , Mn q20 , Zn q25 , and Mo q37 . Relativity alters an important class of strong configuration interaction, asymptotic CI, along the isoelectronic sequence, and multiconfigurational Dirac᎐Fock self-consistent-field calculations including n s 2 and n s 3 complexes are sufficient to accurately predict fine-structure splittings for larger Z, while for small Z, it is necessary to accurately account for the remaining dynamical correlation.