{"id":{"repo_id":"vcu","oai_identifier":"oai:scholarscompass.vcu.edu:etd-1209"},"canonical_url":"https://search.dev.ndltd.org/etd/vcu/oai:scholarscompass.vcu.edu:etd-1209","repository":{"repo_id":"vcu","name":"Virginia Commonwealth University","base_url":"https://scholarscompass.vcu.edu/do/oai/"},"display":{"title":"STABILITY AND SPECTROSCOPIC PROPERTIES OF NEGATIVE IONS","abstract":"Negative ions play an important role in chemistry as building blocks of salts and oxidizing agents. Halogen atoms, due to their ability to attract electrons, readily form negative ions. Considerable interest exists in the design and synthesis of new negative ions called superhaogens whose electron affinities are much higher than those of halogen atoms. This thesis deals with the design of such species. Using density functional theory I have studied two classes of superhalogens. First one involves d1 transition metal (Sc, Y, La) atoms surrounded by Cl while the second one involves simple metals (Na, Mg, Al) surrounded by pseudohalogens such as CN. Geometry, electronic structure, and electron affinity of these species containing up to 5 ligands have been calculated. Studies reveal a fundamental difference between the interaction of transition and metal atoms with electronegative ligands. In addition, pseudohalogens can be used to synthesize a new class of superhalogens.","abstract_html":"Negative ions play an important role in chemistry as building blocks of salts and oxidizing agents. Halogen atoms, due to their ability to attract electrons, readily form negative ions. Considerable interest exists in the design and synthesis of new negative ions called superhaogens whose electron affinities are much higher than those of halogen atoms. This thesis deals with the design of such species. Using density functional theory I have studied two classes of superhalogens. First one involves d1 transition metal (Sc, Y, La) atoms surrounded by Cl while the second one involves simple metals (Na, Mg, Al) surrounded by pseudohalogens such as CN. Geometry, electronic structure, and electron affinity of these species containing up to 5 ligands have been calculated. Studies reveal a fundamental difference between the interaction of transition and metal atoms with electronegative ligands. In addition, pseudohalogens can be used to synthesize a new class of superhalogens.","abstract_has_math":false,"creators":["Behera, Swayamprabha"],"institution":null,"degree_name":"Master of Science","degree_level":"Thesis","degree_discipline":"Physics and Applied Physics","degree_department":null,"school":null,"contributors":["Purusottam Jena"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-05-06T07:00:00Z","date_published":"2011-05-06T07:00:00Z","updated_at":"2026-07-24T05:53:41Z","subjects":["Superhalogen","Electron Affinity","Physical Sciences and Mathematics","Physics"],"languages":[],"rights":["© The Author"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["https://scholarscompass.vcu.edu/etd/210"],"render_values":[{"text":"https://scholarscompass.vcu.edu/etd/210","href":"https://scholarscompass.vcu.edu/etd/210","code":true}]}]},"links":{"outbound_url":"https://doi.org/10.25772/BPBP-4Q31","outbound_label":"DOI","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Purusottam Jena"]},{"key":"dc:creator","label":"Author","values":["Behera, Swayamprabha"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.available","label":"Dc Date Available","values":["2016-05-13T07:00:00Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics and Applied Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Superhalogen","Electron Affinity","Physical Sciences and Mathematics","Physics"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["© The Author"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://doi.org/10.25772/BPBP-4Q31","https://scholarscompass.vcu.edu/etd/210"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Negative ions play an important role in chemistry as building blocks of salts and oxidizing agents. Halogen atoms, due to their ability to attract electrons, readily form negative ions. Considerable interest exists in the design and synthesis of new negative ions called superhaogens whose electron affinities are much higher than those of halogen atoms. This thesis deals with the design of such species. Using density functional theory I have studied two classes of superhalogens. First one involves d1 transition metal (Sc, Y, La) atoms surrounded by Cl while the second one involves simple metals (Na, Mg, Al) surrounded by pseudohalogens such as CN. Geometry, electronic structure, and electron affinity of these species containing up to 5 ligands have been calculated. Studies reveal a fundamental difference between the interaction of transition and metal atoms with electronegative ligands. In addition, pseudohalogens can be used to synthesize a new class of superhalogens."]},{"key":"dc:title","label":"Title","values":["STABILITY AND SPECTROSCOPIC PROPERTIES OF NEGATIVE IONS"]}]}],"canonical_facts":{"dc:contributor":["Purusottam Jena"],"dc:creator":["Behera, Swayamprabha"],"dc:date.available":["2016-05-13T07:00:00Z"],"dc:description.abstract":["Negative ions play an important role in chemistry as building blocks of salts and oxidizing agents. Halogen atoms, due to their ability to attract electrons, readily form negative ions. Considerable interest exists in the design and synthesis of new negative ions called superhaogens whose electron affinities are much higher than those of halogen atoms. This thesis deals with the design of such species. Using density functional theory I have studied two classes of superhalogens. First one involves d1 transition metal (Sc, Y, La) atoms surrounded by Cl while the second one involves simple metals (Na, Mg, Al) surrounded by pseudohalogens such as CN. Geometry, electronic structure, and electron affinity of these species containing up to 5 ligands have been calculated. Studies reveal a fundamental difference between the interaction of transition and metal atoms with electronegative ligands. In addition, pseudohalogens can be used to synthesize a new class of superhalogens."],"dc:identifier":["https://doi.org/10.25772/BPBP-4Q31","https://scholarscompass.vcu.edu/etd/210"],"dc:rights":["© The Author"],"dc:subject":["Superhalogen","Electron Affinity","Physical Sciences and Mathematics","Physics"],"dc:title":["STABILITY AND SPECTROSCOPIC PROPERTIES OF NEGATIVE IONS"],"thesis:degree_discipline":["Physics and Applied Physics"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["Master of Science"]},"updated_at":"2026-07-24T05:53:41Z"}