1. |
The third-order interaction energy between atoms |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 101-104
Y.M. Chan,
A. Dalgarno,
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摘要:
A new method is described for calculating high-order interaction energies of a pair of atoms separated by large distancesR. It is applied to a pair of ground-state hydrogen atoms with the result that the leading term of the third-order interaction energy is -3986/R11in atomic units.
ISSN:0026-8976
DOI:10.1080/00268976800100101
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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2. |
N.M.R. studies of 3,3,3-trifluoropropyne dissolved in different nematic liquid crystals |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 105-109
A.D. Buckingham,
E.E. Burnell,
C.A. de Lange,
A.J. Rest,
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摘要:
A high-resolution N.M.R. study of 3,3,3-trifluoropropyne in different liquid crystals is reported. The relative geometry obtained agrees with microwave data. The sign ofJ(HF)is negative. The anisotropies in fluorine and proton chemical shifts have been measured, and are comparable in magnitude and sign with values previously reported for similar compounds.
ISSN:0026-8976
DOI:10.1080/00268976800100111
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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3. |
Triplet yield determination by E.S.R. |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 111-116
M. Guéron,
J. Eisinger,
R.G. Shulman,
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摘要:
A practical method is given for measuring inter-system crossing yields. It is applicable to triplets with lifetimes larger than 10-2s.
ISSN:0026-8976
DOI:10.1080/00268976800100121
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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4. |
A lower-bound property of adiabatic phase shifts |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 117-131
C.A. Coulson,
R.B. Gerber,
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摘要:
In molecular encounters, the total energy of the system may not be sufficient to enable any but the ground-state electronic surface to determine nuclear motionsadiabatically. When this happens, non-adiabatic transitions areenergetically forbidden.
ISSN:0026-8976
DOI:10.1080/00268976800100131
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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5. |
Nuclear relaxation and molecular properties Part I.14N nuclear quadrupolar relaxation and1H line shapes in nitrogen-containing heterocycles |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 133-145
J.P. Kintzinger,
J.M. Lehn,
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摘要:
The origin of the broadening of the N.M.R. signal of the proton(s) in the α position to the nitrogen atom in nitrogen-containing heterocycles (pyridine, thiazole, isothiazole, isoxazole) is examined. The contributions of the various nuclear relaxation mechanisms to the spin-latticeT1and spin-spinT2relaxation times of Hαare considered. It is concluded that the observed broadening arises from incomplete washing out of an N-Hαspin-spin coupling by14N quadrupolar relaxation. The calculated line-broadenings agree well with the observed line-widths. The effect of temperature changes, solvents, protonation and quaternization is discussed in terms of the14N quadrupolar relaxation time. Various15N-H couplings over two or three bonds are reported.
ISSN:0026-8976
DOI:10.1080/00268976800100141
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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6. |
The calculation of fluorine hyperfine interactions in π-electron radicals |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 147-152
A. Hinchliffe,
J.N. Murrell,
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摘要:
Qfactors have been calculated for fluorine hyperfine interaction inπ-electron radicals using an independent-electron model for theσorbitals. It is shown that the off-diagonal elements give an important contribution to fluorine coupling constants. Combining theseQfactors with calculatedπ-electron spin densities of fluoro-nitrobenzenes gives good agreement with experimental coupling constants.
ISSN:0026-8976
DOI:10.1080/00268976800100151
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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7. |
The correlation between molecular and atomic Rydberg levels |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 153-164
Y. Harada,
J.N. Murrell,
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摘要:
The energies of the Rydberg states of H2O relative to the ionization potential have been calculated starting from the energies of the Ne Rydberg states. The first step is the calculation of Ne valence state energies, the second is the calculation of first and second-order perturbations due to the change in the nuclear framework. These perturbation terms are sensitive to the form of the wave function of the Ne Rydberg orbitals. SCF wave functions have been chosen when available. There is a reasonable agreement between the calculated and observed energies except for the 3sstates which are probably better correlated with a transition to an anti-bonding molecular orbital than a transition to a Rydberg orbital.
ISSN:0026-8976
DOI:10.1080/00268976800100161
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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8. |
Central force field approximation for the calculation of displacement lattice vibrations of molecular crystals |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 165-170
S.H. Walmsley,
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摘要:
Displacement lattice vibration frequencies are calculated for a number of simple molecular crystals using a central force field approximation. The results are compared with experimental results. In the case of ammonia, where more experimental results are available, the calculation is extended to include electrostatic effects.
ISSN:0026-8976
DOI:10.1080/00268976800100171
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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9. |
The F centre in alkali halide crystals (NaCl structure)† |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 171-181
T.F. Hunter,
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摘要:
The electron distribution of the F centre, in alkali halide crystals, is described using topological wavefunctions which reflect the nature of the immediate ionic environment surrounding the vacancy. Calculations of the transition energies for the optical absorptions are given. The dependence of the transition energies on the details of the electron distribution is examined theoretically.
ISSN:0026-8976
DOI:10.1080/00268976800100181
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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10. |
Analysis of the N.M.R. spectrum of pyridine using sub-spectral, direct, and perturbation techniques |
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Molecular Physics,
Volume 14,
Issue 2,
1968,
Page 183-191
P. Diehl,
R.J. Chuck,
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摘要:
Sub-spectral, direct and perturbation techniques have been applied in the analysis of the N.M.R. spectrum of pyridine. The results are compared with those obtained by the iterative method. A close agreement between the two is found. The negative coupling constantJXX′ is confirmed directly by identification of the symmetry species of theabc-type sub-spectra by use of tickling. Limitations of the direct method of analysis are discussed.
ISSN:0026-8976
DOI:10.1080/00268976800100191
出版商:Taylor & Francis Group
年代:1968
数据来源: Taylor
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