Project #UR017
Project Number: UR017
Project Title: The Theoretical Investigations of Low-lying Excited States of C2O4
Faculty Sponsor: Jie Song
Department: Chemistry and Biochemistry
Telephone:
E-Mail: jiesong@umflint.edu
Proposed Starting Date: 09/01/2008
Proposed Ending Date: 12/31/2008
Student in mind: YES
Number of hours to work per week: 7-10 hours
Project Description: The dioxirane and its analog have attracted a lot of experimental and theoretical attentions. C2O4, as one of the possible candidate of High-Energy-Material, is of special interest because there are two Co2 rings. Our previous studies, through the funding of , already showed the isomers of its ground state and the unimolecular conversion between them. In this study, the low-lying excited states will be investigated using the multi-reference methods in order to supply the theoretical predictions for the future experimental work.
Student Tasks & Responsibilities:
-
Get familiar with the scientific software in chemistry;
-
Perform the calculations independently;
-
Analyze the data and make the summary;
-
Present the data and American Chemical Society national Meeting;
-
Prepare the manuscript for publication.
Minimum Student Qualifications: General Chemistry I & II; Organic Chemistry I & II; Physical Chemistry I & II.