Mixed configuration ground state in iron(II) phthalocyanine

Ligand field parameters and the ground state of Fe(II) phthalocyanine.

A judicious analysis of previously published experimental data leads one to conclude that the ground state of iron(II) phthalocyanine is an orbitally degenerate spin triplet a(1g)(2) e(g)(↑↓↑) b(2g)(↑) ((3)Eg). The ligand field parameters, in relation to Racah's C, are approximately as follows: B20∕C = 0.84, B40∕C = 0.0074. The uniqueness of this result is demonstrated by means of a special dia...

Rate of Convergence of the Configuration Interaction Model for the Helium Ground State

The rate of convergence of a CI calculation on the ground state of the helium atom is rigorously derived under suitable assumptions on the regularity of the exact wavefunction. For bases consisting of all partial waves with angular momentum less than or equal to L, the large L asymptotic energies are found to obey the well-known formula EL − E = CL−3 + o(L−3), where C is an explicit constant de...

Benchmark Full Configuration Interaction Calculations for the Ground State of Three- Electron Harmonium Atoms

Hylleraas - configuration - interaction study of the 1 S ground state of neutral beryllium

Beryllium, with its four electrons and strong mixing of the 1s2 2s2 and 1s2 2p2 configurations, has long been the subject of investigation. The first reasonably accurate nonrelativistic calculations on the ground state were the configurationinteraction (CI) studies of Watson [1] and Weiss [2]. Szasz and Byrne [3] were the first to explicitly correlate the wave function by adding intrashell rij ...

Nature of the magnetic ground state in the mixed valence compound CeRuSn: a single-crystal study.

We report on detailed low-temperature measurements of the magnetization, the specific heat and the electrical resistivity on high-quality CeRuSn single crystals. The compound orders antiferromagnetically at T(N) = 2.8 K with the Ce(3+) ions locked within the a-c plane of the monoclinic structure. Magnetization shows that below T(N) CeRuSn undergoes a metamagnetic transition when applying a magn...