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Contents of volume 22
Advances in Molecular Relaxation and Interaction Processes, 22 ( 1 9 8 2 ) 281--282 Elsevier Scientific Publishing C o m p a n y , A m s t e r d a m -- Printed in The Netherlands CONTENTS OF VOLUME
22
Molecular dynamics simulation of a Lennard-Jones triatomic - time autocorrelation functions M.W. Evans (Aberystwyth, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Association of optically active ions. II1: Diastereomeric ion pair formation in histidine--glutamic acid mixtures B.E. Akabue end P. Hemmes (Newark, N J, U.S.A.) . . . . . . . . . . . . . . . . . . . . . . . . . . Zur bedeutung der Tr]gheitsradien fQr die Absch~tzung der Spin-Gitter-relaxationszeit H. Sterk und E. Maier (Graz, Austria) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Relaxation processes of some long chain aliphatic aldehydes H.A. Khwaja and S. Walker (Thunder Bay, Ont., Canada) . . . . . . . . . . . . . . . . . . . . . . . Effets de la liaison hydrog~ne, sur la vibration p (CH) dans les complexes R2CHOH,..Y J.P. Gallas et C. Binet (Caen, France) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A bibliography on applications of random walks in theoretical chemistry and physics L.H. Liyanage, C.M. Gulati and J.M. Hill (Wollongong, Australia) . . . . . . . . . . . . . . . . . . Instructions
to
Authors
281
............................................
Molecular dynamics of CH=CI=: temperature dependences of the far infra-red spectrum. Part 1. Experimental and simulation J.K. Vii, C.J. Reid (Dublin, Ireland), G.J. Evans, M. Ferrario and M.W. Evans (Aberystwyth, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Contributions to the explanation of relaxation processes and photochemical formation of the coloured forms of orthonitrobenzylarenes A. Graness, E. Heumann, J. Kleinschmidt, W. Triebel, D. Klemm and E. Klemm (Jena, E. Germany) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . An ab initio SCF--MO study of the hydrogen bonded complexes CO2 . . . H F , CO=...HCL, SCO...HF and S C O . . . H C I A. Hinchliffe (Manchester, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Collision complexes between purines and phenylalanine: A IH NMR study A. Pastore and P.A. Temussi (Naples, Italy) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Lattice oligomer dynamics W.E. Vaughan (Madison, WI, U.S.A.) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Ab initio study of pair potentials and electric dipole moments of the ArHe and NeHe diatoms J.H.R. Clarke and A. Hinchliffe (Manchester, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . Orientational order parameter S= of some 4-cyano-4', n-alkylbiphenyls and 4-cyano-4', n-alkoxybiphenyls N. Kirov, M. Sabeva (Sofia, Bulgaria) and H. Ratajczak (Wroci'aw, Poland) . . . . . . . . . . . . Dielectric relaxation in propionic acid-tri-n-butylamine system M. Pajdowska and L. Sobczyk (Wrocd'aw, Poland) . . . . . . . . . . . . . . . . . . . . . . . . . . . Dielectric absorption and molecular dynamics of formyl-, carboxyl-, and 1,1 '-dichloro-ferrocene E. Jakusek, H.A. Kozodziej, M. Rozper}k (Wrocraw, Poland) and S. Sorriso (Perugia, Italy) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Dielectric relaxation of nitroalkanes in dilute solutions B. Singh and J.K. Vii (Salford, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Thermodynamics and vibrational dynamics of tetrachloromethane, benzene, and cyclohexane A. Asenbaum and E. Wilhelm (Vienna, Austria) . . . . . . . . . . . . . . . . . . . . . . . . . . Spectroscopic studies on proton transfer and hydrogen bonding in p-nitrophenol-donor systems A.S.N. Murthy and A. Ram Reddy (New Delhi, India) . . . . . . . . . . . . . . . . . . . . . . . .
1
11 17 27 39 53 73
79
89
99 109 121
133
145 159
167 177 187 199
282 Vibrational relaxation studies of systems with strong intermolecular interactions at low temperatures in the gas phase and in cryogenic solutions K.S. Rutkovski~'and K.G. Tokhadze (Leningrad, U.S.S.R .) . . . . . . . . . . . . . . . . . . . . . Etude de la relaxation mol~culaire des amines a travers la densit~ spectrale G. Vicq, A.M. Bottreau (Talence, France), J.F. Arcega Solsona and J.M. Fornies-Marquina (Zaragoza, Spain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Molecular dynamics simulation of liquid CH2CI 2 with 3X3 and 5X5 site--site interactions M. Ferrario and M.W. Evans (Aberystwyth, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . A b initio interaction polarizabilities and pair potentials for the ion pairs Li +. . .Br-, Na +. . .Br-, K +. . .Br- and B r - . . . B r A . Hinchliffe (Manchester, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Molecular dynamics investigations of D N A by dielectric relaxation measurements S. Sorriso and A. Surowiec (Sosnowiec, Poland) . . . . . . . . . . . . . . . . . . . . . . . . . . .
223
233 245
251 259
22
Molecular dynamics simulation of a Lennard-Jones triatomic - time autocorrelation functions M.W. Evans (Aberystwyth, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Association of optically active ions. II1: Diastereomeric ion pair formation in histidine--glutamic acid mixtures B.E. Akabue end P. Hemmes (Newark, N J, U.S.A.) . . . . . . . . . . . . . . . . . . . . . . . . . . Zur bedeutung der Tr]gheitsradien fQr die Absch~tzung der Spin-Gitter-relaxationszeit H. Sterk und E. Maier (Graz, Austria) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Relaxation processes of some long chain aliphatic aldehydes H.A. Khwaja and S. Walker (Thunder Bay, Ont., Canada) . . . . . . . . . . . . . . . . . . . . . . . Effets de la liaison hydrog~ne, sur la vibration p (CH) dans les complexes R2CHOH,..Y J.P. Gallas et C. Binet (Caen, France) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A bibliography on applications of random walks in theoretical chemistry and physics L.H. Liyanage, C.M. Gulati and J.M. Hill (Wollongong, Australia) . . . . . . . . . . . . . . . . . . Instructions
to
Authors
281
............................................
Molecular dynamics of CH=CI=: temperature dependences of the far infra-red spectrum. Part 1. Experimental and simulation J.K. Vii, C.J. Reid (Dublin, Ireland), G.J. Evans, M. Ferrario and M.W. Evans (Aberystwyth, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Contributions to the explanation of relaxation processes and photochemical formation of the coloured forms of orthonitrobenzylarenes A. Graness, E. Heumann, J. Kleinschmidt, W. Triebel, D. Klemm and E. Klemm (Jena, E. Germany) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . An ab initio SCF--MO study of the hydrogen bonded complexes CO2 . . . H F , CO=...HCL, SCO...HF and S C O . . . H C I A. Hinchliffe (Manchester, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Collision complexes between purines and phenylalanine: A IH NMR study A. Pastore and P.A. Temussi (Naples, Italy) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Lattice oligomer dynamics W.E. Vaughan (Madison, WI, U.S.A.) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Ab initio study of pair potentials and electric dipole moments of the ArHe and NeHe diatoms J.H.R. Clarke and A. Hinchliffe (Manchester, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . Orientational order parameter S= of some 4-cyano-4', n-alkylbiphenyls and 4-cyano-4', n-alkoxybiphenyls N. Kirov, M. Sabeva (Sofia, Bulgaria) and H. Ratajczak (Wroci'aw, Poland) . . . . . . . . . . . . Dielectric relaxation in propionic acid-tri-n-butylamine system M. Pajdowska and L. Sobczyk (Wrocd'aw, Poland) . . . . . . . . . . . . . . . . . . . . . . . . . . . Dielectric absorption and molecular dynamics of formyl-, carboxyl-, and 1,1 '-dichloro-ferrocene E. Jakusek, H.A. Kozodziej, M. Rozper}k (Wrocraw, Poland) and S. Sorriso (Perugia, Italy) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Dielectric relaxation of nitroalkanes in dilute solutions B. Singh and J.K. Vii (Salford, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Thermodynamics and vibrational dynamics of tetrachloromethane, benzene, and cyclohexane A. Asenbaum and E. Wilhelm (Vienna, Austria) . . . . . . . . . . . . . . . . . . . . . . . . . . Spectroscopic studies on proton transfer and hydrogen bonding in p-nitrophenol-donor systems A.S.N. Murthy and A. Ram Reddy (New Delhi, India) . . . . . . . . . . . . . . . . . . . . . . . .
1
11 17 27 39 53 73
79
89
99 109 121
133
145 159
167 177 187 199
282 Vibrational relaxation studies of systems with strong intermolecular interactions at low temperatures in the gas phase and in cryogenic solutions K.S. Rutkovski~'and K.G. Tokhadze (Leningrad, U.S.S.R .) . . . . . . . . . . . . . . . . . . . . . Etude de la relaxation mol~culaire des amines a travers la densit~ spectrale G. Vicq, A.M. Bottreau (Talence, France), J.F. Arcega Solsona and J.M. Fornies-Marquina (Zaragoza, Spain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Molecular dynamics simulation of liquid CH2CI 2 with 3X3 and 5X5 site--site interactions M. Ferrario and M.W. Evans (Aberystwyth, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . A b initio interaction polarizabilities and pair potentials for the ion pairs Li +. . .Br-, Na +. . .Br-, K +. . .Br- and B r - . . . B r A . Hinchliffe (Manchester, Gt. Britain) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Molecular dynamics investigations of D N A by dielectric relaxation measurements S. Sorriso and A. Surowiec (Sosnowiec, Poland) . . . . . . . . . . . . . . . . . . . . . . . . . . .
223
233 245
251 259