The symmetry of electronic energy level sets and total energy relations in the abstract nuclear charge space
- 1 September 1982
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 47 (1) , 121-126
- https://doi.org/10.1080/00268978200100082
Abstract
Symmetry properties of electronic energy level sets of polyatomic molecules, defined over the abstract space spanned by the nuclear charges, are analysed. Inequality relations, derived earlier for the electronic energies of isoelectronic molecules, are now extended to the total energies of certain conformations of isoelectronic polyatomic systems. These relations are readily applicable to molecule pairs or reaction paths, without explicit use of wavefunctions, quantum chemical calculations or experimental data.Keywords
This publication has 11 references indexed in Scilit:
- Level set topology of the nuclear charge space and the electronic energy functionalInternational Journal of Quantum Chemistry, 1982
- Electronic energy inequalities for isoelectronic molecular systemsTheoretical Chemistry Accounts, 1981
- Isoelectronic molecules—The fourteen electron sequence of diatomicsThe Journal of Chemical Physics, 1981
- Energy-density relations and screening constants in atomsThe Journal of Chemical Physics, 1980
- On the basic homogeneity characteristic of atomic and molecular electronic energiesThe Journal of Chemical Physics, 1980
- A gaussian exponent rule: Z-dependence of optimum gaussian orbital exponentsChemical Physics Letters, 1978
- Monotonicity of the electronic contribution to the Born-Oppenheimer energyJournal of Physics B: Atomic and Molecular Physics, 1978
- Many-electron problems III scaling of the density distributions and the potential fieldsInternational Journal of Quantum Chemistry, 1971
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965
- Die Statistische Theorie des Atoms und ihre AnwendungenPublished by Springer Nature ,1949