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Volumn 104, Issue 23, 1996, Pages 9495-9498

A correlated ab initio study of the X̃ 2A1 and à 2E states of MgCH3

Author keywords

[No Author keywords available]

Indexed keywords

DRUG DERIVATIVE; FREE RADICAL; MAGNESIUM; METHANE; METHYL RADICAL;

EID: 0030585396     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471692     Document Type: Article
Times cited : (9)

References (37)
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    • 26444474547 scopus 로고
    • (d) J. Chem. Phys. 100, 2975 (1994);
    • (1994) J. Chem. Phys. , vol.100 , pp. 2975
  • 17
    • 36449006587 scopus 로고
    • (e) J. Chem. Phys. 103, 4572 (1995);
    • (1995) J. Chem. Phys. , vol.103 , pp. 4572
  • 21
    • 0000561826 scopus 로고
    • (c) J. Chem. Phys. 99, 9790 (1993);
    • (1993) J. Chem. Phys. , vol.99 , pp. 9790
  • 28
    • 85033063469 scopus 로고    scopus 로고
    • note
    • MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions by J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. A. Peterson, R. M. Pitzer, A. J. Stone, and P. R. Taylor.
  • 29
    • 84988058326 scopus 로고
    • SURVIBTM is a surface fitting and vibrational analysis program by L. B. Harding and W. C. Ermler; L. B. Harding and W. C. Ermler, J. Comput. Chem. 6, 13 (1985);
    • (1985) J. Comput. Chem. , vol.6 , pp. 13
    • Harding, L.B.1    Ermler, W.C.2
  • 31
    • 85033062081 scopus 로고    scopus 로고
    • unpublished
    • G. Gawboy (unpublished).
    • Gawboy, G.1
  • 34
    • 85033054650 scopus 로고    scopus 로고
    • Energy Levels of Polyatomic Transient Molecules
    • Monograph No. 3
    • as collected in M. E. Jacox, Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem. Ref. Data, Monograph No. 3.
    • J. Phys. Chem. Ref. Data
    • Jacox, M.E.1
  • 35
    • 85033039511 scopus 로고    scopus 로고
    • note
    • 3 bond has a strong covalent component (making it a weak chemical bond rather than a strong intermolecular bond), the magnitude is small enough to warrant a brief investigation of the possible impact of basis set superposition error (BSSE). A counterpoise calculation was therefore carried out at the RCCSD(T)/cc-pVTZ level. It found an upper limit for BSSE of only 0.5 kcal/mol, which is small enough to justify omitting any further discussion of BSSE.
  • 36
    • 85033061787 scopus 로고    scopus 로고
    • unpublished
    • D. E. Woon (unpublished).
    • Woon, D.E.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.