Nitrogen molecules Nx have been the subject of much recent research because of their potential as high-energy materials. Many nitrogen molecules dissociate with very low barriers, including molecules such as acyclic N...Nitrogen molecules Nx have been the subject of much recent research because of their potential as high-energy materials. Many nitrogen molecules dissociate with very low barriers, including molecules such as acyclic N4 that are essentially unbound. A number of studies have reported the ability of heteroatoms to stabilize complex nitrogen molecules. In the present study, the energetic and electronic properties of scandium（Ⅰ） and titanium（Ⅱ） complexes with N2 and N4 are calculated and discussed. Dissociation energies and singlet-triplet energies are determined by theoretical calculations using second-order perturbation theory （MP2） in conjunction with the Dunning basis sets.展开更多
基金The Alabama Supercomputer Authority is gratefully acknowledged for a grant of computer time on the SGI Altix in Huntsville, AL. This work was supported by the National Science Foundation （NSF/HBCU-UP grant 0505872）. SJ is supported by NSF/HBCU-UP as an undergraduate scholar. This work was also supported by the National Institutes of Health （NIHINCMHD 1P20MD000547-01） and the Petroleum Research Fund, administered by the American Chemical Society （PRF 43798-B6）. AH is supported by the NIH as an undergraduate scholar in the Minority Access to Research Careers program （NIH/NIGMS 2T34GM008167-22A 1）. The taxpayers of the state of Alabama in particular and the United States in general are gratefully acknowledged.
文摘Nitrogen molecules Nx have been the subject of much recent research because of their potential as high-energy materials. Many nitrogen molecules dissociate with very low barriers, including molecules such as acyclic N4 that are essentially unbound. A number of studies have reported the ability of heteroatoms to stabilize complex nitrogen molecules. In the present study, the energetic and electronic properties of scandium（Ⅰ） and titanium（Ⅱ） complexes with N2 and N4 are calculated and discussed. Dissociation energies and singlet-triplet energies are determined by theoretical calculations using second-order perturbation theory （MP2） in conjunction with the Dunning basis sets.
