Quantum mechanical determination of transition pressures for NaF and NaCl crystals.
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Quantum mechanical determination of transition pressures for NaF and NaCl crystals. by Kauko Mansikka

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Published in Turku .
Written in English


  • Salt crystals.,
  • Sodium fluoride crystals.

Book details:

Edition Notes

Bibliography: p. 11.

SeriesTurun Yliopiston Julkaisuja. Annales Universitatis Turkuensis. Sarja-Series A. I: Astronomica-Chemica-Physica-Mathematica, 121
LC ClassificationsAS262 .T83A29 no. 121
The Physical Object
Pagination11 p.
Number of Pages11
ID Numbers
Open LibraryOL4055476M
LC Control Number79434731

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NaF was found to transform from its initial B1 (NaCl-type) to the B2 (CsCl-type) structure at 27 ± 1GPa on the ruby fluorescence scale with a volume change at the transition of −%.   It has been generally believed that some external physical porperties, e.g. volume, enthalpy, and entropy, etc. change discontinuously at first order phase transition temperatures, since Ehrenfest’s proposition. However, the deviation from this proposition was often found in many crystals. As the progress of experimental methods and the accuracy develop the number of crystals that Author: J. Kobayashi. QUANTUM MECHANICS OF SEMICONDUCTOR QUANTUM DOTS AND RINGS 1 I. FILIKHIN, S.G. MATINYAN AND B. VLAHOVIC North Carolina Central University, Fayetteville St. Durham, NC , USA We consider the several phenomena which Cited by: 3. RAPID COMMUNICATIONS PHYSICAL REVIEW B 92, (R) () Pressure-induced quantum phase transitions in a YbB 6 single crystal Yazhou Zhou, 1Dae-Jeong Kim, 2Priscila Ferrari Silveira Rosa, Qi Wu, 1Jing Guo, Shan Zhang,1 Zhe Wang,1 Defen Kang, Wei Yi, 1 Yanchun Li, 3Xiaodong Li, Jing Liu,3 Peiquan Duan, 4Ming Zi,4 Xiangjun Wei,4 Zheng Jiang, Yuying Huang, Yi-feng Yang, .

  A density-fragment interaction (DFI) approach for large-scale calculations is proposed. The DFI scheme describes electron density interaction between many quantum-mechanical (QM) fragments, which overcomes errors in electrostatic interactions with the fixed point-charge description in the conventional quantum-mechanical∕molecular-mechanical (QM∕MM) by: Results and Discussion. Fundamental modes of graphene layer at the Г (D 6h), K (D 3h), and M (D 2h) points of the Brillouin zone were identified by using the apparatus of the quantum-mechanical projection optimize the search of the characteristic frequencies, the discrepancies between the experimental and calculated frequencies of the vibrational spectra were by: 3. ConspectusMolecular simulation techniques using classical force-fields occupy the space between ab initio quantum mechanical methods and phenomenological correlations. In particular, Monte Carlo and molecular dynamics algorithms can be used to provide quantitative predictions of thermodynamic and transport properties of fluids relevant for geologic carbon sequestration at conditions for which Cited by: 5. In Part I, an expression for the cohesive energy of a crystal was derived in the case the wave function for the ground state is approximated by a single Slater determinant of Bloch spin orbitals, formed by linear combination of the atomic spin orbital associated with the self‐consistent fields with exchange for the free constitutents. By using the new idea of ``combined atomic orbitals Cited by:

As shown in Kaercher et al. (), the stress difference between NaMgF 3 and NaCl decrease from a high value of ~ GPa to a low value of ~ GPa with increasing NaCl proportion from 15% to 70%, consistent with a transition from LBF to IWL. When strong and weak phases have comparable phase proportions, both phases could be interconnected Author: Feng Lin, Max Giannetta, Mike Jugle, Samantha Couper, Becky Dunleavy, Lowell Miyagi. Chemical Physics () North-Holland, Amsterdam QUANTUM MECHANICAL CALCULATION OF VIBRONIC EFFECTS ON THE S^-So TRANSITION OF AZULENE A G. ORLANDI and F. ZERBETTO Dipartimento di Chimica "ian", Universita di Bologna, Bologna, Italy Received 5 November The a; adiabatic normal coordinates of the states So and S^ have been Cited by: Abstract. Single crystals of NaCl, of known surface dislocation substructures and containing precipitate particles of Na 2 SO 4 approximately 10μm in diameter, were subjected to hydrostatic pressures in the range 1 to 10 kbars and subsequently re-etched at atmsopheric pressure. Rearrangement and nucleation of dislocations in the vicinities of the precipitates was observed to result from Cited by: Journal of Molecular Structure. 63 () Eisevier Scientific Publishing Company, Amsterdam Printed in The Netherlands BASIS-SET EFFECTS IN THE QUANTUM-MECHANICAL DESCRIPTION OF TRANSITION-METAL COMPLEXES W. HEIJSER, E. J. BAERENDS and P. ROS Scheikundig Laboratorium, Vrije Uniuersiteit, De Boelelaan Cited by: