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'Molecular dynamics' in keywords Facet   section ZfN Section A  [X]
Facet   Publication Year 1990  [X]
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1990[X]
1Author    K. Ganesan, R. Damle, J. RamakrishnaRequires cookie*
 Title    Proton NMR Study of Molecular Dynamics in Hydrazinium Perchlorate  
 Abstract    The proton spin-lattice relaxation time T l (at 5.4, 10 and 15 MHz) and second moment M 2 (at 9.8 MHz) have been measured in hydrazinium Perchlorate (N 2 H 5 C10 4). The temperature depen-dence of T, shows two minima. The low temperature T, minimum has been explained in terms of NH 3 reorientation about the N N axis while the high temperature minimum is attributed to the exchange of protons within the NH 2 group (180° flip about the H-N-H bisectrix). The activation energies for NH 3 and NH : motions are found to be 20.5 kJ mol" 1 and 39.8 kJ mol" 1 , respectively. The second moment variation u ith temperature shows two transitions around 120 K and 210 K and has been discussed in terms of NH 3 /NH 2 motions. 
  Reference    Z. Naturforsch. 45a, 102—106 (1990); received October 17 1989 
  Published    1990 
  Keywords    NMR study, Molecular dynamics, Hydrazinium Perchlorate 
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 TEI-XML for    default:Reihe_A/45/ZNA-1990-45a-0102.pdf 
 Identifier    ZNA-1990-45a-0102 
 Volume    45 
2Author    W. DrabowiczRequires cookie*
 Title    Molecular Dynamics Study of the Structural and Dynamical Properties of Liquid Tetrahydrofuran  
 Abstract    A molecular dynamics simulation has been performed to investigate the structural and dynamical properties of liquid tetrahydrofuran. In particular, we have calculated six radial distribution func-tions, translational and rotational autocorrelation functions and their associated frequency spectra. 
  Reference    Z. Naturforsch. 45a, 1342—1344 (1990); received January 16 1990 
  Published    1990 
  Keywords    Structural and dynamical properties, Molecular dynamics, Simulation, Tetrahydro-furan 
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 TEI-XML for    default:Reihe_A/45/ZNA-1990-45a-1342.pdf 
 Identifier    ZNA-1990-45a-1342 
 Volume    45