Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters
نویسندگان
چکیده
منابع مشابه
First-principles intermolecular binding energies in organic molecular crystals
The intermolecular binding (lattice) energies are calculated for the molecular crystals cyclotrimethylene trinitramine, pentaerythritol, and pentaerythritol tetranitrate using the CRYSTAL 98/03 and GAUSSIAN 98 programs, the DMOL program and the CASTEP program and compared with experiment. Calculating the theoretical intermolecular binding energy as a tool for testing the intrinsic quality of a ...
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When a hydrogen molecule in a parahydrogen crystal is excited to a high vibrational overtone state, its electronic properties vary significantly since the energy of excitation is a sizable fraction of the energies of the excited electronic states. Thus the vibrational excitation leads to a significant variation of the intermolecular potential and resultant local distortion of the crystal lattic...
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The relaxation of nuclear dipolar energy to the lattice has been measured in three different organic solids (benzene, cyclohexane and hexamethylbenzene) as a function of temperature. In the cases of C6H8 and C 6 (CH 3 ) 6 very slow motions associated with rather high activation energy were detected near the melting point. They are thought to be thermally activated rotations of the molecules abo...
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Simple methods to analyze the anomalous behavior o f NQ R parameters are presented. Unusual positive temperature coefficients o f antimony resonance frequencies in (N H 4)2SbF5 below the phase transition at 169 K were interpreted in terms o f ordering processes o f the ammonium ions. Calculation o f the EFG in LaF3 revealed that the translational diffusion of Li ions brings about an anomalous d...
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ژورنال
عنوان ژورنال: Crystals
سال: 2019
ISSN: 2073-4352
DOI: 10.3390/cryst9120665