A fully numerical twodimensional approach is presented for lhc electronic Dirac equation of linear molcculcs. The method is tested on the lolvcst S112 state of I1 and u112 states of 11; and ilcH2+.
Two-dimensional fully numerical solutions of molecular dirac equations. Results for ground singlet states of H2 and HeH+
β Scribed by Leif Laaksonen; Ian P. Grant
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 204 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
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.
π SIMILAR VOLUMES
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
A fully numerical Hartree-Fock approach is developed for diatomic molecules. The eschange potential is solved reltiittg a local, Poisson-like equation. Improved Hattree-Fock limits are reported for LiH and BH.