Calculation of potential energy curves for electron capture by C3+from neutral lithium using spin-coupled VB theory

Autor:	Mario Raimondi, David L. Cooper, S.A. Barnard, Joseph Gerratt, M.J. Ford
Rok vydání:	1987
Předmět:	Chemistry Electron capture Biophysics chemistry.chemical_element Condensed Matter Physics Potential energy Symmetry (physics) Matrix (mathematics) Atomic orbital Valence bond theory Lithium Physical and Theoretical Chemistry Atomic physics Spin (physics) Molecular Biology
Zdroj:	Molecular Physics. 61:1193-1198
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268978700101731
Popis:	The spin-coupled valence bond method is used to calculate potential energy curves of 1Π symmetry for the process C3+(2s) + Li(2p) → C2+ (nln′l′; 1 L) + Li2+(1s 2). A total of ten states is considered and several crossings are found. Excitations into virtual orbitals of δ symmetry are found to make important contributions to the correlation energy. Future work will concentrate on the calculation of matrix elements of δ/δR for this and related systems.
Databáze:	OpenAIRE
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