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Volumn 141, Issue 16, 2014, Pages

Intermolecular potential energy surface and thermophysical properties of ethylene oxide

Author keywords

[No Author keywords available]

Indexed keywords

ALIPHATIC COMPOUNDS; ARCHITECTURAL ACOUSTICS; CALCULATIONS; COMPUTATION THEORY; ETHYLENE; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

EID: 84908439432     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4899074     Document Type: Article
Times cited : (12)

References (48)
  • 1
  • 23
    • 84908433993 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-141-083440 for details of Euler-angles and rotation matrices used; parameters, the equilibrium structures, and a Fortran 90 routine of the analytical potential function; visualizations of the interactions sites; details of multipole moment analysis; results of the ab initio calculations for all 10178 points used for the fit of the analytical potential function; tables of all thermophysical property values calculated in this work
    • See supplementary material at http://dx.doi.org/10.1063/1.4899074 E-JCPSA6-141-083440 for details of Euler-angles and rotation matrices used; parameters, the equilibrium structures, and a Fortran 90 routine of the analytical potential function; visualizations of the interactions sites; details of multipole moment analysis; results of the ab initio calculations for all 10178 points used for the fit of the analytical potential function; tables of all thermophysical property values calculated in this work.
  • 33
    • 84947800527 scopus 로고    scopus 로고
    • Thermochemical data
    • in, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (National Institute of Standards and Technology, Gaithersburg, MD), see
    • D. R. Burgess, " Thermochemical data," in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (National Institute of Standards and Technology, Gaithersburg, MD, 2012), see http://webbook.nist.gov.
    • (2012) NIST Chemistry WebBook
    • Burgess, D.R.1
  • 42
    • 85027950825 scopus 로고    scopus 로고
    • An improved kinetic theory approach for calculating the thermal conductivity of polyatomic gases
    • (published online)
    • R. Hellmann and E. Bich, " An improved kinetic theory approach for calculating the thermal conductivity of polyatomic gases," Mol. Phys. (published online). 10.1080/00268976.2014.951703
    • Mol. Phys.
    • Hellmann, R.1    Bich, E.2
  • 45
    • 77954655154 scopus 로고    scopus 로고
    • Z. Liang and H.-L. Tsai, Mol. Phys. 108, 1707 (2010). 10.1080/00268976.2010.489520
    • (2010) Mol. Phys. , vol.108 , pp. 1707
    • Liang, Z.1    Tsai, H.-L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.