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Volumn 101, Issue 7, 1997, Pages 1352-1359

Assessment of procedures for calculating radical hyperfine structures

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; QUADRATIC CONFIGURATION INTERACTION WITH SINGLES AND DOUBLES; RADICAL HYPERFINE STRUCTURES; SPIN UNRESTRICTIVE METHODS;

EID: 0031075818     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961328a     Document Type: Article
Times cited : (80)

References (110)
  • 59
    • 34250817103 scopus 로고
    • The original three-parameter hybrid was suggested by Becke: Becke, A. D. J. Chem. Phys. 1993, 98, 1372. A slightly modified form is implemented in the Gaussian programs: Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 60
    • 33751157732 scopus 로고
    • The original three-parameter hybrid was suggested by Becke: Becke, A. D. J. Chem. Phys. 1993, 98, 1372. A slightly modified form is implemented in the Gaussian programs: Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
    • (1994) J. Phys. Chem. , vol.98 , pp. 11623
    • Stephens, P.J.1    Devlin, F.J.2    Chablowski, C.F.3    Frisch, M.J.4
  • 71
    • 85033169030 scopus 로고    scopus 로고
    • note
    • For example, the H-C bond lengths in fully optimized QCISD structures are 1.217 Å (6-31G(d)), 1.165 Å (6-31+G(d)), 1.240 Å (6-311G-(d,p)), 1.169 Å (6-311+G(d,p)), 1.234 Å (6-311 G(df,p)), 1.167 Å (6-311+G(df,p)), 1.223 Å (6-311G(2d,f,p)) and 1.163 Å (6-311+G(2df,p)).
  • 72
    • 85033167439 scopus 로고    scopus 로고
    • note
    • - are 1.607 Å (MP2/6-31G(d)), 1.631 Å (MP2/6-31+G(d)), 1.616 Å (QCISD/6-31G(d)), 1.642 Å (QCISD/6-31+G(d)), 1.653 Å (MP2/6-31+G(2d)), 1.566 Å (MP2/6-31+G(2df)), 1.542 Å (MP2/6-311+G(2df)), and 1.531 Å (QCISD/6-311+G(2df)).
  • 78
    • 36549093305 scopus 로고
    • It has been pointed out that the 6-311G basis set is actually double-ζ in the s-space, i.e., 6-311G, but triple-ζ in the p-space: Grev, R. S.; Schaefer, H. F. J. Chem. Phys. 1989, 91, 7305.
    • (1989) J. Chem. Phys. , vol.91 , pp. 7305
    • Grev, R.S.1    Schaefer, H.F.2
  • 80
    • 85033188406 scopus 로고    scopus 로고
    • note
    • - are influenced by crystal field effects, in which case the better results obtained with QCISD/6-31G(d) geometries may be apparent rather than real.
  • 81
    • 85033175911 scopus 로고    scopus 로고
    • note
    • 17O hfcc's obtained with a modified aug-cc-pVDZ basis set in which the p-shell but not the s-shell is decontracted are -27.2 and -45.4 G, respectively.
  • 86
    • 85033175713 scopus 로고    scopus 로고
    • See also ref 36, and references therein
    • (c) See also ref 36, and references therein.
  • 108
    • 85033185567 scopus 로고
    • Ph.D. Thesis, Université de Montréal
    • (b) St-Amant, A. Ph.D. Thesis, Université de Montréal, 1991.
    • (1991)
    • St-Amant, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.