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Volumn 105, Issue 15, 1996, Pages 6439-6454

A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet states

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000291713     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472494     Document Type: Article
Times cited : (105)

References (49)
  • 41
    • 0005675545 scopus 로고
    • The modification of the algorithm of searching the lowest point of the seam of crossing was attributed to K. M. Dunn, and K. Morokuma, J. Chem. Phys. 102, 4904 (1995),
    • (1995) J. Chem. Phys. , vol.102 , pp. 4904
    • Dunn, K.M.1    Morokuma, K.2
  • 44
    • 85033050091 scopus 로고    scopus 로고
    • note
    • s symmetry leads to another structure, X1′, with a shorter NC distance, 1.655 Å. Both X1′ and MP2-optimized X1 lie before the dissociation barrier, because the MP2-optimized NC distance in the transition state is 1.862 Å. The energy of X1′ is by 6.4 kcal/mol higher than the energy of MP2-optimized X1.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.