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Volumn 63, Issue 8, 1998, Pages 1107-1142

Full configuration interaction energies, geometries, and quartic force fields of the nitrenium ion

Author keywords

Full configuration interaction; Ionization potentials; Nitrenium ion; Quartic force fields

Indexed keywords


EID: 0032360596     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc19981107     Document Type: Article
Times cited : (15)

References (113)
  • 61
    • 0042457409 scopus 로고
    • Ph.D. Thesis. Department of Chemistry, Stanford University. Stanford, CA
    • Schaefer H. F.: Ph.D. Thesis. Department of Chemistry, Stanford University. Stanford, CA 1969.
    • (1969)
    • Schaefer, H.F.1
  • 65
    • 85033883339 scopus 로고    scopus 로고
    • Ph.D. Thesis. University of Georgia, Athens, GA
    • Sherrill C. D.: Ph.D. Thesis. University of Georgia, Athens, GA 1996.
    • (1996)
    • Sherrill, C.D.1
  • 70
    • 85033886791 scopus 로고    scopus 로고
    • note
    • 2 required 205 936 CSFs.
  • 81
    • 85033896609 scopus 로고    scopus 로고
    • INTDER95 is a general program developed by Wesley D. Allen and co-workers which performs various vibrational analyses and higher-order nonlinear transformations among force field representations
    • INTDER95 is a general program developed by Wesley D. Allen and co-workers which performs various vibrational analyses and higher-order nonlinear transformations among force field representations.
  • 84
    • 0001136801 scopus 로고
    • K. N. Rao and C. W. Matthews, Eds Academic Press, New York
    • b) Mills I. M. in: Molecular Spectroscope: Modern Research (K. N. Rao and C. W. Matthews, Eds). Vol. 1, p. 115. Academic Press, New York 1972;
    • (1972) Molecular Spectroscope: Modern Research , vol.1 , pp. 115
    • Mills, I.M.1
  • 91
    • 0003248694 scopus 로고    scopus 로고
    • The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jøgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor
    • Stanton J. F., Gauss J., Lauderdale W. J., Watts J. D., Bartlett R. J.: ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jøgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
    • ACES II
    • Stanton, J.F.1    Gauss, J.2    Lauderdale, W.J.3    Watts, J.D.4    Bartlett, R.J.5
  • 101
    • 85033871998 scopus 로고    scopus 로고
    • 1 anharmonic data may be obtained at http://zopyros.ccqc.uga.edu/Newpgs/supp_mat.html. Also contained therein are the quartic force fields and anharmonic constants of the first three electronic states evaluated at their full CI equilibrium geometries with all correlated methods
    • 1 anharmonic data may be obtained at http://zopyros.ccqc.uga.edu/Newpgs/supp_mat.html. Also contained therein are the quartic force fields and anharmonic constants of the first three electronic states evaluated at their full CI equilibrium geometries with all correlated methods.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.