Theσvreflection symmetry in variational R-matrix theory: Application to Rydberg and doubly-excited states of1Σ and1Σ symmetries in diatomic hydrogen

Autor:	S. Bezzaouia, Christian Jungen, M. Telmini, F. Argoubi
Rok vydání:	2011
Předmět:	History Chemistry Ab initio Context (language use) Diatomic molecule Computer Science Applications Education symbols.namesake Reflection symmetry Excited state Quantum mechanics Rydberg formula symbols Atomic physics Ground state R-matrix
Zdroj:	Journal of Physics: Conference Series. 300:012013
ISSN:	1742-6596
DOI:	10.1088/1742-6596/300/1/012013
Popis:	The σv reflection symmetry for diatomic molecules is discussed in the context of variational R-matrix theory applied to the H2 molecule ("halfium model"). It is shown that explicit use of the reflection symmetry in the R-matrix calculations improves the results of singly and doubly excited 1Σ states and resonances. R-matrix calculations of non-autoionizing 1Σ doubly-excited states of H2 situated 27 eV above the ground state are also presented and compared with existing ab initio data obtained by other methods.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::59aab864f411d34bd367e6ddaf0d8359 https://doi.org/10.1088/1742-6596/300/1/012013 Zobrazit plný text záznamu