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Theoretical Studies of Routes to Synthesis of Tetrahedral N4A paper [Chem. Phys. Lett. 345, 295 (2001)] describes theoretical studies of excited electronic states of nitrogen molecules, with a view toward utilizing those states in synthesizing tetrahedral N4, or Td N4 a metastable substance under consideration as a high-energy-density rocket fuel. Several ab initio theoretical approaches were followed in these studies, including complete active space self-consistent field (CASSCF), state-averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD). Standard double zeta polarized and triple zeta double polarized one-particle basis sets were used. The CASSCF calculations overestimated the excitation energies, while SACASSCF calculations partly corrected these overestimates. The accuracy of the CIS calculations varied, depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results were in generally good agreement. The energies of the lowest six excited singlet states of Td N4 as calculated by the LRCCSD were compared with the energies of possible excited states of N2 + N2 fragments, leading to the conclusion that the most likely route for synthesis of Td N4 would involve a combination of two bound quintet states of N2.
Document ID
20090041700
Acquisition Source
Ames Research Center
Document Type
Other - NASA Tech Brief
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Dateo, Christopher E.
(Eloret Corp. Moffett Field, CA, United States)
Date Acquired
August 24, 2013
Publication Date
March 1, 2007
Publication Information
Publication: NASA Tech Briefs, March 2007
Subject Category
Man/System Technology And Life Support
Report/Patent Number
ARC-15125-1
Distribution Limits
Public
Copyright
Public Use Permitted.
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