NDLI: Singlet Nitric Oxide Dimer Revisited: An Unexpected High Stability Isomer

Content Provider	Springer Nature Link
Author	Magers, David H. Qiong, Huang Leszczyński, Jerzy
Copyright Year	2002
Abstract	A new form of the asymmetric cis isomer of the nitric oxide dimer, a cyclic parallelogram, has been found and characterized as the second most stable conformation by ab initio computational methods. Optimum equilibrium geometries, energetics, and harmonic frequencies are computed for the cyclic structure and the more common symmetric cis and trans isomers at the levels of second-order perturbation theory (MP2) and coupled-cluster theory limited to double excitations (CCD) using the 6-311G(2d) and 6-311+G(2d) basis sets. Single-point, more highly correlated calculations are then performed at these CCD optimum geometries. In addition, second-order geometries and frequencies are computed using the larger 6-311G(3df) basis, and single-point MP2 calculations are performed at these geometries using the Aug-cc-pVTZ and Aug-cc-pVQZ basis sets. At the highest levels of theory considered, the cyclic isomer lies within 17 kJ/mol of the symmetric cis global minimum and is more stable than the often-studied symmetric trans conformation.
Starting Page	165
Ending Page	172
Page Count	8
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	13
Issue Number	2
e-ISSN	15729001
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2002-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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