Accession Number : AD0634724

Title :   DIFFERENT ORBITALS FOR DIFFERENT SPINS. SOME RESULTS FOR THE LIH MOLECULE,

Corporate Author : UPPSALA UNIV (SWEDEN) QUANTUM CHEMISTRY GROUP

Personal Author(s) : Lindner, Peter

Report Date : 15 JAN 1966

Pagination or Media Count : 37

Abstract : A trial was made to split the molecular orbital for the valence electrons in the LiH molecule. A comparison of the results obtained by use of a wavefunction that is not a pure spin state function and one which is a pure singlet is made. Some comments on the different spinfunctions are made. The effect of different polarization of the outer Li-electron is discussed. Total energies and dipole moments are computed. Finally some remarks on the use of the virial theorem are made. (Author)

Descriptors :   (*LITHIUM COMPOUNDS, HYDRIDES), (*MOLECULAR ORBITALS, LITHIUM COMPOUNDS), (*NUCLEAR SPINS, MOLECULAR ORBITALS), WAVE FUNCTIONS, ELECTRONS, POLARIZATION, MOLECULAR ENERGY LEVELS, DIPOLE MOMENTS, VALENCE, SWEDEN

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE