Concerning the Stability of Dichlorodiazene

Author

Gregory S. Tschumper, Missouri University of Science and TechnologyFollow
Michael C. Heaven
Keiji Morokuma

Abstract

The stability of N2Cl2 with respect to dissociation into N2 + 2Cl has been investigated using ab initio electronic structure techniques. Triple-ζ basis sets with d- and f-functions were required to obtain qualitative agreement between multi-reference and highly correlated single reference methods regarding the stability of the cis- and trans-isomers. The CCSD(T) method predicts a barrier to dissociation of 7-8 kcal mol-1 for the two isomers. CASPT2 barrier heights are substantially smaller (≤1.5 kcal mol^-1), indicating that these species are barely bound. © 2003 Elsevier Science B.V. All rights reserved.

Recommended Citation

G. S. Tschumper et al., "Concerning the Stability of Dichlorodiazene," Chemical Physics Letters, vol. 370, no. 3 thru 4, pp. 418 - 424, Elsevier, Mar 2003.

The definitive version is available at https://doi.org/10.1016/S0009-2614(03)00129-5

Department(s)

Chemistry

Comments

National Science Foundation, Grant CHE-0079627

International Standard Serial Number (ISSN)

0009-2614

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2024 Elsevier, All rights reserved.

Publication Date

14 Mar 2003