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Volumn 58, Issue 2, 1998, Pages 745-755

Low-temperature specific heat and glassy dynamics of a polymorphic molecular solid

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EID: 0000532730     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.58.745     Document Type: Article
Times cited : (109)

References (47)
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    • Complex Behaviour of Glassy Systems, edited by M. Rubí and C. Pérez-Vicente, Springer Lecture Notes in Physics Vol. 492 (Springer, Berlin, 1997)
    • Nonequilibrium Phenomena in Supercooled Fluids, Glasses and Amorphous Materials, edited by M. Giordano, D. Leporini, and M. P. Tosi (World Scientific, Singapore, 1996);Complex Behaviour of Glassy Systems, edited by M. Rubí and C. Pérez-Vicente, Springer Lecture Notes in Physics Vol. 492 (Springer, Berlin, 1997).
    • (1996) Nonequilibrium Phenomena in Supercooled Fluids, Glasses and Amorphous Materials
  • 13
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    • C. A. Angell, Science 267, 1924 (1995).
    • (1995) Science , vol.267 , pp. 1924
    • Angell, C.1
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    • A. P. Sokolov, Science 273, 1675 (1996).
    • (1996) Science , vol.273 , pp. 1675
    • Sokolov, A.1
  • 32
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    • 3843146349 scopus 로고
    • The estimated differences between trans and gauche forms was found to be strongly dependent upon the particular basis set being employed. The optimal values yielded 1.77 THz for the gauche form with respect to the trans, which compares reasonably well with the experimental estimate of 1.26 THz. The binding energy of a trans-gauche dimer was calculated at the (Formula presented) level. Three different molecular configurations were located in an optimization scheme. A series of calculations of the free-molecule frequencies was carried out by means of quantum-chemical ab initio methods at several levels of sophistication. It was found that large basis sets including polarization and diffuse functions were needed in order to reproduce the experimental, gas-phase frequencies. The quoted values correspond to harmonic frequencies as calculated from the solution of the full molecular vibrational problem employing the basis sets due to D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358
    • Woon, D.1    Dunning, T.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.