Published September 1987
| Version v1
Journal article
Two-dimensional, fully numerical solutions of second-order Dirac equations for diatomic molecules. Pt. 3
Creators
- 1. Helsinki Univ. (Finland). Dept. of Chemistry
- 2. Finnish State Computer Centre, Espoo
Description
The exact, four-component second-order Dirac equation in transformed elliptical coordinates is derived for a diatomic system. Numerical solutions are obtained using a point-relaxation approach. The relativistic correction to the total energy of H2+ at R = 2 a.u. is found to be -7.365x10-6 a.u. The deviation from an earlier value of -7.383x10-6 a.u. by Luke et al. or by Bishop is shown to arise from a spuriously large c-4 term in their Hamiltonian. (orig.)
Additional details
Publishing Information
- Journal Title
- Phys. Scr.
- Journal Volume
- 36
- Journal Issue
- 3
- Series
- Phys. Scr.
- Journal Page Range
- 400-402
- ISSN
- 0031-8949
- CODEN
- PHSTB
Conference
- Title
- Adriatico research conference on relativistic many-body problems.
- Dates
- 30 Jun - 4 Jul 1986.
- Place
- Miramare, Trieste (Italy).
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- Sweden
- INIS RN
- 19006442
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ACCURACY; DIRAC EQUATION; HYDROGEN IONS 2 PLUS; NUMERICAL SOLUTION; RELATIVISTIC RANGE; TWO-DIMENSIONAL CALCULATIONS
- Descriptors DEC
- CATIONS; CHARGED PARTICLES; DIFFERENTIAL EQUATIONS; ENERGY RANGE; EQUATIONS; FIELD EQUATIONS; HYDROGEN IONS; IONS; MOLECULAR IONS; PARTIAL DIFFERENTIAL EQUATIONS; WAVE EQUATIONS