Gaussian Wavefunctions for the 10‐Electron Systems. III. OH−, H2O, H3O+

Autor:	M. C. Harrison, J. W. Moskowitz
Rok vydání:	1965
Předmět:	Bond dipole moment Basis (linear algebra) Chemistry Gaussian Transition dipole moment General Physics and Astronomy Electron symbols.namesake Dipole Molecular geometry symbols Physical and Theoretical Chemistry Atomic physics Wave function
Zdroj:	The Journal of Chemical Physics. 43:3550-3555
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1696516
Popis:	A series of SCF calculations in a Gaussian basis are reported for the 10‐electron systems OH−, H2O, H3O+. For the most extensive basis, the total energy and dipole moment of H2O were computed to be −76.0421 and 0.782 a.u., respectively. The molecular geometry was explored for a variety of bases. In addition, the effect of polarization functions on the oxygen and the hydrogens was studied.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5cbbd0ea0b8903a101bac864c032ca2a https://doi.org/10.1063/1.1696516 Zobrazit plný text záznamu