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Volumn 265, Issue 1-2, 1997, Pages 24-34

Trimethylene isomers and propene: Structural and vibrational properties from density functional theory

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Indexed keywords


EID: 0031592437     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(96)01396-6     Document Type: Article
Times cited : (16)

References (36)
  • 2
  • 13
    • 5944261746 scopus 로고
    • [13] J.P. Perdew, Phys. Rev. B 33 (1986) 8822; 34 (1986) 7406 (E).
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 14
    • 4043083704 scopus 로고
    • E
    • [13] J.P. Perdew, Phys. Rev. B 33 (1986) 8822; 34 (1986) 7406 (E).
    • (1986) Phys. Rev. B , vol.34 , pp. 7406
  • 19
    • 0010782769 scopus 로고    scopus 로고
    • AE calculations have been performed using the Mulliken IBM code
    • IBM Research Division, Chemical Services and Applications, Almaden Research Center, San Jose, CA 95120-6099 (USA)
    • [18] AE calculations have been performed using the Mulliken IBM code. Mulliken™, Version 1.1.0 - Reference Manual, IBM Research Division, Chemical Services and Applications, Almaden Research Center, San Jose, CA 95120-6099 (USA).
    • Mulliken™, Version 1.1.0 - Reference Manual
  • 20
    • 0010848185 scopus 로고    scopus 로고
    • note
    • [19] The AE LSD calculations use the VWN parametrization of the Ceperley-Alder correlation functional, whereas the PP LSD use the PZ interpolation. We have verified in several cases that the differences between the results are negligible.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.