Yang, Jun and Hu, Weifeng and Usvyat, Denis and Matthews, Devin and Schuetz, Martin and Chan, Garnet Kin-Lic (2014) Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy. SCIENCE, 345 (6197). pp. 640-643. ISSN 0036-8075, 1095-9203
Full text not available from this repository. (Request a copy)Abstract
Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | BASIS-SETS; NEUTRON-DIFFRACTION; 1ST PRINCIPLES; WAVE-FUNCTIONS; SOLIDS; PRESSURE; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 03 Sep 2019 13:15 |
| Last Modified: | 03 Sep 2019 13:15 |
| URI: | https://pred.uni-regensburg.de/id/eprint/9761 |
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