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Volumn 100, Issue 9, 1996, Pages 3520-3526

Lifetime of trimethylene calculated by variational unimolecular rate theory

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000860048     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9528471     Document Type: Article
Times cited : (40)

References (55)
  • 15
    • 85033045848 scopus 로고    scopus 로고
    • Molecular Electronic Structure Applications, written by P. Saxe, B. Lengsfield, III, R. Martin, and M. Page
    • Molecular Electronic Structure Applications, written by P. Saxe, B. Lengsfield, III, R. Martin, and M. Page.
  • 43
    • 85033072590 scopus 로고    scopus 로고
    • note
    • We computed IRC paths passing through 5 and 6 using 4,4-CAS and a basis set consisting of 6-31G* except for the single transferred H, for which we used [3s2p] obtained from the [3s2p1d] cc-pVTZ set for H with the d functions removed.
  • 47
    • 85033050552 scopus 로고    scopus 로고
    • The energy along path 2 looks very similar to path 1 (Figure 5) and is not shown
    • The energy along path 2 looks very similar to path 1 (Figure 5) and is not shown.
  • 54
    • 85033042006 scopus 로고    scopus 로고
    • note
    • On the s < 0 side of path 3, the energy of the transition state at s = -1.8 (Figure 10) is 5.5 kcal/mol higher than s = 2.4 on path 1 with 2,2-CAS (6.1 kcal with CISD).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.