{"data":{"id":"10.6084/m9.figshare.c.3265069","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.3265069","prefix":"10.6084","suffix":"m9.figshare.c.3265069","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Berthelot Said Duvalier Ramlina Vamhindi","affiliation":[],"nameIdentifiers":[]},{"name":"Mama Nsangou","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Accurate \u003ci\u003eab initio\u003c/i\u003e potential energy curves and spectroscopic properties of the low-lying electronic states of OH\u003csup\u003e−\u003c/sup\u003e and SH\u003csup\u003e−\u003c/sup\u003e molecular anions"}],"publisher":"Figshare","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Biochemistry"},{"subject":"Space Science"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Medicine"},{"subject":"Neuroscience"},{"subject":"Physiology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"69999 Biological Sciences not elsewhere classified","subjectScheme":"FOR"}],"contributors":[],"dates":[{"date":"2016-06-03","dateType":"Created"},{"date":"2016-06-03","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/00268976.2016.1191690","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"Multireference configuration interaction method was used in order to generate accurate potential energy curves of the OH, SH, OH\u003csup\u003e−\u003c/sup\u003e and SH\u003csup\u003e−\u003c/sup\u003e electronic states correlating to the three lowest dissociation limits. These curves were used in addition with core–valence correlation and scalar relativistic corrections for the calculations of accurate spectroscopic constants of bound states, which generally are found in excellent agreement with best available experimental and theoretical values in the literature. The spin–orbit interactions between electronic states have been calculated for the cases in which the couplings were assumed to be responsible for perturbations and used to explain the predissociation of A\u003csup\u003e2\u003c/sup\u003eΣ\u003csup\u003e+\u003c/sup\u003e state of OH and SH by dissociative states 1\u003csup\u003e4\u003c/sup\u003eΣ\u003csup\u003e−\u003c/sup\u003e, 1\u003csup\u003e2\u003c/sup\u003eΣ\u003csup\u003e−\u003c/sup\u003e and 1 \u003csup\u003e4\u003c/sup\u003eΠ. Dipole moment functions were also computed along internuclear distances and used to explain polarity of these molecules in different calculated electronic states. In addition, stability and metastability of electronic states (X \u003csup\u003e1\u003c/sup\u003eΣ\u003csup\u003e+\u003c/sup\u003e, A\u003csup\u003e1\u003c/sup\u003eΠ and a\u003csup\u003e3\u003c/sup\u003eΠ) of OH\u003csup\u003e−\u003c/sup\u003e and SH\u003csup\u003e−\u003c/sup\u003e molecular anions have been studied relatively to curves of neutral parent electronic states. Finally, we have computed adiabatic electron affinity of OH and SH and these values have been found in very good agreement with the best experimental values and resort as among the best achieved values.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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