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Journal of Physical Chemistry A
Volumn 104, Issue 40, 2000, Pages 9062-9080
A road map for the calculation of molecular binding energies
Author keywords

[No Author keywords available]
Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; QUANTUM THEORY;
EID: 0034300441     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001507z     Document Type: Article
Times cited : (514)
References (216)
  • 12
    • 0000126563 scopus 로고    scopus 로고
    • The author and his colleagues have studied a number of energy related properties (ionization potentials, electron affinities, proton affinities, etc.) as well as spectroscopic properties (bond lengths, vibrational frequencies, etc.) using this approach. A closely related study of molecular dipole moments has recently been reported although only BH and HF were explicitly considered in the paper
    • The author and his colleagues have studied a number of energy related properties (ionization potentials, electron affinities, proton affinities, etc.) as well as spectroscopic properties (bond lengths, vibrational frequencies, etc.) using this approach. A closely related study of molecular dipole moments has recently been reported in Halkier, A.; Klopper, W.; Helgaker, T.; Jørgensen, P.; Taylor, P. R. J. Chem. Phys. 1999, 111, 4424, although only BH and HF were explicitly considered in the paper.
    • (1999) J. Chem. Phys. , vol.111 , pp. 4424
    • Halkier, A.1    Klopper, W.2    Helgaker, T.3    Jørgensen, P.4    Taylor, P.R.5
  • 13
    • 85037458305 scopus 로고    scopus 로고
    • A third error type, in which the computed value starts above or below the experimental value at n = 2 and then converges away from the experimental result, exists but is rarely observed.
    • A third error type, in which the computed value starts above or below the experimental value at n = 2 and then converges away from the experimental result, exists but is rarely observed.
  • 19
    • 85037483971 scopus 로고    scopus 로고
    • The author extended the approach of Liu and McLean to chemically bound species in the early 1980s. In hindsight, this generalization was quite successful, although it was not recognized as such at the time because of the magnitude of the basis set convergence error
    • The author extended the approach of Liu and McLean to chemically bound species in the early 1980s. In hindsight, this generalization was quite successful, although it was not recognized as such at the time because of the magnitude of the basis set convergence error.
  • 44
    • 0001369325 scopus 로고
    • Erratum
    • Erratum, J. Chem. Phys. 1988, 89, 3401.
    • (1988) J. Chem. Phys. , vol.89 , pp. 3401
  • 52
    • 85037462439 scopus 로고    scopus 로고
    • Despite the computational cost of CCSDT calculations, D. Feller and co-workers have reported such calculations on molecules as large as propane using up to triple-ζ basis sets; Feller, D., private communication
    • Despite the computational cost of CCSDT calculations, D. Feller and co-workers have reported such calculations on molecules as large as propane using up to triple-ζ basis sets; Feller, D., private communication.
  • 117
    • 85037489775 scopus 로고    scopus 로고
    • note
    • 62
  • 158
    • 11644276645 scopus 로고
    • and references therein
    • Hutson, J. M. J. Chem. Phys. 1992, 96, 6752 and references therein.
    • (1992) J. Chem. Phys. , vol.96 , pp. 6752
    • Hutson, J.M.1
  • 160
    • 33751392507 scopus 로고
    • and references therein
    • Hutson, J. M. J. Phys. Chem. 1992, 96, 4237 and references therein.
    • (1992) J. Phys. Chem. , vol.96 , pp. 4237
    • Hutson, J.M.1
  • 195
    • 0003396304 scopus 로고    scopus 로고
    • Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Screiner, P. R. Eds; Wiley. Chichester
    • Klopper, W. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Screiner, P. R. Eds; Wiley. Chichester; 1998.
    • (1998) The Encyclopedia of Computational Chemistry
    • Klopper, W.1

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.