Application of density matrix methods to the study of spin exchange. I. Barrier to internal rotation in N-acetylpyrrole

1969 ◽  
Vol 73 (12) ◽  
pp. 4124-4129 ◽  
Author(s):  
Kjell I. Dahlqvist ◽  
Sture Forsen
Keyword(s):  
Density Matrix ◽  
Internal Rotation ◽  
Spin Exchange ◽  
Matrix Methods

c. Internal rotation of the nitroso group in p-substituted nitrosoanilines by the density matrix line-shape method

1974 ◽  
Vol 27 (1) ◽  
pp. 21 ◽  
Author(s):  
PD Buckley ◽  
AR Furness ◽  
KW Jolley ◽  
DN Pinder
Keyword(s):  
Density Matrix ◽  
Internal Rotation ◽  
Line Shape ◽  
Matrix Theory ◽  
Activation Parameters ◽  
Nitroso Group ◽  
Approximate Methods ◽  
Density Matrix Theory

Density matrix theory has been applied to study the barrier to internal rotation about the Ar-NO bond in N,N-dimethyl-p-nitrosoaniline and N,N-diethyl-p-nitrosoaniline. Theoretical fits to experimental n.m.r. spectra have been obtained in the range - 30°C to +40°C. Activation parameters have been determined and compared with those obtained by more approximate methods.

Considerations on describing non-singlet spin states in variational second order density matrix methods

2012 ◽  
Vol 136 (1) ◽  
pp. 014110 ◽  
Author(s):  
Helen van Aggelen ◽  
Brecht Verstichel ◽  
Patrick Bultinck ◽  
Dimitri Van Neck ◽  
Paul W. Ayers
Keyword(s):  
Density Matrix ◽  
Second Order ◽  
Spin States ◽  
Matrix Methods
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