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.

Application of density matrix theory to NMR line-shape calculations

1975 ◽  
Vol 10 (1) ◽  
pp. 1-26 ◽  
Author(s):  
P.D. Buckley ◽  
K.W. Jolley ◽  
D.N. Pinder
Keyword(s):  
Density Matrix ◽  
Line Shape ◽  
Matrix Theory ◽  
Density Matrix Theory

Comments on the quantum Monte Carlo method and the density matrix theory

2003 ◽  
Vol 118 (11) ◽  
pp. 4781-4783 ◽  
Author(s):  
José Roberto dos Santos Politi ◽  
Rogério Custodio
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Density Matrix ◽  
Quantum Monte Carlo ◽  
Matrix Theory ◽  
Quantum Monte Carlo Method ◽  
Density Matrix Theory
Sign in / Sign up

Export Citation Format

Share Document