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Two-Dimensional fully numerical solutions of molecular Schrödinger equations. II. Solution of the Poisson equation and results for singlet states of H2 and HeH+

✍ Scribed by Leif Laaksonen; Pekka Pyykkö; Dage Sundholm

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
172 KB
Volume
23
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

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.

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Two-dimensional, fully numerical solution of the molecular Dirac equation. Dirac-Slater calculations on LiH, Li2, BH and CH+
✍ Dage Sundholm 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 377 KB

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 c