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Two-dimensional, fully numerical solution of the molecular Dirac equation. Dirac-Slater calculations on LiH, Li2, BH and CH+

✍ Scribed by Dage Sundholm

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 377 KB
Volume: 149
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)85022-x

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✦ Synopsis

Four-component, second-order Dirac-Slater calculations are reported for LiH, Liz, BH and CH+. Relativistic corrections to the total energies, bond lengths, vibrational frequencies and electric multipole moments are given. Dirac-Pock results are presented for Hz. The origin of the relativistic bond contraction is discussed. The relativistic corrections to the dipole moment of LiH are shown to be of the same order of magnitude as the basis set truncation error, at the HF level, for the accurate LCAO calculations.

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Two-dimensional fully numerical solution

Two-dimensional fully numerical solutions of molecular dirac equations. Results for ground singlet states of H2 and HeH+

✍ Leif Laaksonen; Ian P. Grant 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 204 KB

Two-dimensional fully numerical solutions of the Dime-pock problem are reported for rbc sin~lcr round states of He, tl-, and lleH~\_ Tbc relativistic total cnegy at R = 1.4 XI for 11, is -1.13364396 ou and the relativistic correction is 1.439 x 10-s 111.