A theoretical investigation of electronic reorganizations accompanying core and valence ionization in simple hydrogen bonded systems

Autor:	Benjamin J. Cromarty, David T. Clark
Rok vydání:	1977
Předmět:	chemistry.chemical_compound Valence (chemistry) chemistry Linear combination of atomic orbitals Hydrogen bond Ionization Dimer Binding energy Intermolecular force Chiropractics Physical and Theoretical Chemistry Atomic physics Ground state
Zdroj:	Theoretica Chimica Acta. 44:181-199
ISSN:	1432-2234 0040-5744
DOI:	10.1007/bf00549101
Popis:	Non-empirical LCAO MO SCF calculations have been carried out on the ground state and core ionized states of some hydrogen bonded dimers, and in the particular case of H2O the trimer has also been investigated. Comparison of absolute and relative binding energies and relaxation energies with respect to the corresponding monomers reveals that substantial changes occur in going to the associated species. The relaxation energies for a given core hole are shown to increase on going from monomer to dimer indicating that intermolecular contributions to relaxation energies are of the same sign irrespective of the sign for the shift in core binding energy. Creation of a core hole in the dimer species is shown to give rise to substantial changes in hydrogen bond energies compared with the neutral species. In the particular case of valence holes dominantly of 2s and 2p character it is shown that trends in shifts and relaxation energies parallel those for the core hole states.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::15cf21abb8fe1c734d732836b933ca18 https://doi.org/10.1007/bf00549101 Zobrazit plný text záznamu Full text from SpringerLink