메뉴 건너뛰기




Volumn 110, Issue 9, 1999, Pages 4213-4220

Analysis of the molecular density

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0347417104     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478303     Document Type: Article
Times cited : (46)

References (45)
  • 2
    • 84888246185 scopus 로고
    • Population analysis and electron densities from quantum mechanics
    • edited by K. B. Lipkowitz and D. B. Boyd VCH, New York
    • The most widely used have been reviewed by S. M. Bachrach, "Population analysis and electron densities from quantum mechanics," Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1994), Vol. 5, pp. 171-227.
    • (1994) Reviews in Computational Chemistry , vol.5 , pp. 171-227
    • Bachrach, S.M.1
  • 3
    • 11644266970 scopus 로고
    • R. S. Mulliken, J. Chem. Phys. 23, 1833,1841,2338,2343 (1955); 36, 3428 (1962).
    • (1955) J. Chem. Phys. , vol.23 , pp. 1833
    • Mulliken, R.S.1
  • 4
    • 36849131708 scopus 로고
    • R. S. Mulliken, J. Chem. Phys. 23, 1833,1841,2338,2343 (1955); 36, 3428 (1962).
    • (1962) J. Chem. Phys. , vol.36 , pp. 3428
  • 6
    • 36148995600 scopus 로고
    • A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985); A. E. Reed and F. Weinhold, ibid. 83, 1736 (1985); A. E. Reed, I. A. Curtis, and F. Weinhold, Chem. Rev. 88, 899 (1988).
    • (1985) J. Chem. Phys. , vol.83 , pp. 735
    • Reed, A.E.1    Weinstock, R.B.2    Weinhold, F.3
  • 7
    • 36549103221 scopus 로고
    • A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985); A. E. Reed and F. Weinhold, ibid. 83, 1736 (1985); A. E. Reed, I. A. Curtis, and F. Weinhold, Chem. Rev. 88, 899 (1988).
    • (1985) J. Chem. Phys. , vol.83 , pp. 1736
    • Reed, A.E.1    Weinhold, F.2
  • 8
    • 0011083499 scopus 로고
    • A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985); A. E. Reed and F. Weinhold, ibid. 83, 1736 (1985); A. E. Reed, I. A. Curtis, and F. Weinhold, Chem. Rev. 88, 899 (1988).
    • (1988) Chem. Rev. , vol.88 , pp. 899
    • Reed, A.E.1    Curtis, I.A.2    Weinhold, F.3
  • 9
    • 0000005244 scopus 로고
    • J. Cioslowski, Phys. Rev. Lett. 62, 1469 (1989); J. Cioslowski, J. Am. Chem. Soc. 111, 8333 (1989).
    • (1989) Phys. Rev. Lett. , vol.62 , pp. 1469
    • Cioslowski, J.1
  • 10
    • 33845185172 scopus 로고
    • J. Cioslowski, Phys. Rev. Lett. 62, 1469 (1989); J. Cioslowski, J. Am. Chem. Soc. 111, 8333 (1989).
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 8333
    • Cioslowski, J.1
  • 11
    • 0018735678 scopus 로고
    • J. B. Collins, A. Streitwieser, and J. M. McKelvey, Comput. Chem. 3, 79 (1979); A. Streitwieser, J. B. Collins, J. M. McKelvey, D. Grier, J. Sender, and A. G. Toczko, Proc. Natl. Acad. Sci. USA 76, 2499 (1979).
    • (1979) Comput. Chem. , vol.3 , pp. 79
    • Collins, J.B.1    Streitwieser, A.2    McKelvey, J.M.3
  • 15
    • 84988090476 scopus 로고
    • D. E. Williams, J. Comp. Chem. 9, 745 (1988); D. E. Williams, "Net atomic charge and multipole models for the ab initio molecular electric potential," Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1991), Vol. 2, pp. 219-271.
    • (1988) J. Comp. Chem. , vol.9 , pp. 745
    • Williams, D.E.1
  • 16
    • 0000561939 scopus 로고
    • Net atomic charge and multipole models for the ab initio molecular electric potential
    • edited by K. B. Lipkowitz and D. B. Boyd VCH, New York
    • D. E. Williams, J. Comp. Chem. 9, 745 (1988); D. E. Williams, "Net atomic charge and multipole models for the ab initio molecular electric potential," Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1991), Vol. 2, pp. 219-271.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 219-271
    • Williams, D.E.1
  • 18
    • 0001475763 scopus 로고    scopus 로고
    • A. J. Stone, Chem. Phys. Lett. 83, 233 (1981); A. J. Stone and M. Alderton, Mol. Phys. 56, 1047 (1985); A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
    • (1981) Chem. Phys. Lett. , vol.83 , pp. 233
    • Stone, A.J.1
  • 19
    • 84947640036 scopus 로고
    • A. J. Stone, Chem. Phys. Lett. 83, 233 (1981); A. J. Stone and M. Alderton, Mol. Phys. 56, 1047 (1985); A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
    • (1985) Mol. Phys. , vol.56 , pp. 1047
    • Stone, A.J.1    Alderton, M.2
  • 20
    • 0001475763 scopus 로고    scopus 로고
    • Clarendon, Oxford
    • A. J. Stone, Chem. Phys. Lett. 83, 233 (1981); A. J. Stone and M. Alderton, Mol. Phys. 56, 1047 (1985); A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
    • (1996) The Theory of Intermolecular Forces
    • Stone, A.J.1
  • 21
  • 22
    • 0004157499 scopus 로고
    • Oxford University Press, Oxford
    • R. F. W. Bader and T. T. Nguyen-Dang, Adv. Quantum Chem. 14, 6B (1981); R. F. W. Bader, Atoms in Molecules. A Quantum Theory (Oxford University Press, Oxford, 1990).
    • (1990) Atoms in Molecules. A Quantum Theory
    • Bader, R.F.W.1
  • 24
    • 0001133906 scopus 로고
    • J. Fernández Rico, R. López, J. M. García de la Vega, and J. I. Fernández Alonso, J. Mol. Struct.: THEOCHEM 120, 163 (1985); J. Fernández Rico, J. R. Álvarez Collado, and M. Paniagua, Mol. Phys. 56, 1145 (1985); J. Fernández Rico, R. López, M. Paniagua, and J. I. Fernández Alonso, Int. J. Quantum Chem. 29, 1155 (1986); J. Fernández Rico, J. R. Álvarez Collado, M. Paniagua, and R. López, ibid. 30, 671 (1986).
    • (1985) J. Mol. Struct.: THEOCHEM , vol.120 , pp. 163
    • Fernández Rico, J.1    López, R.2    García De La Vega, J.M.3    Fernández Alonso, J.I.4
  • 25
    • 34548460095 scopus 로고
    • J. Fernández Rico, R. López, J. M. García de la Vega, and J. I. Fernández Alonso, J. Mol. Struct.: THEOCHEM 120, 163 (1985); J. Fernández Rico, J. R. Álvarez Collado, and M. Paniagua, Mol. Phys. 56, 1145 (1985); J. Fernández Rico, R. López, M. Paniagua, and J. I. Fernández Alonso, Int. J. Quantum Chem. 29, 1155 (1986); J. Fernández Rico, J. R. Álvarez Collado, M. Paniagua, and R. López, ibid. 30, 671 (1986).
    • (1985) Mol. Phys. , vol.56 , pp. 1145
    • Fernández Rico, J.1    Álvarez Collado, J.R.2    Paniagua, M.3
  • 26
    • 84987090230 scopus 로고
    • J. Fernández Rico, R. López, J. M. García de la Vega, and J. I. Fernández Alonso, J. Mol. Struct.: THEOCHEM 120, 163 (1985); J. Fernández Rico, J. R. Álvarez Collado, and M. Paniagua, Mol. Phys. 56, 1145 (1985); J. Fernández Rico, R. López, M. Paniagua, and J. I. Fernández Alonso, Int. J. Quantum Chem. 29, 1155 (1986); J. Fernández Rico, J. R. Álvarez Collado, M. Paniagua, and R. López, ibid. 30, 671 (1986).
    • (1986) Int. J. Quantum Chem. , vol.29 , pp. 1155
    • Fernández Rico, J.1    López, R.2    Paniagua, M.3    Fernández Alonso, J.I.4
  • 27
    • 84987058817 scopus 로고
    • J. Fernández Rico, R. López, J. M. García de la Vega, and J. I. Fernández Alonso, J. Mol. Struct.: THEOCHEM 120, 163 (1985); J. Fernández Rico, J. R. Álvarez Collado, and M. Paniagua, Mol. Phys. 56, 1145 (1985); J. Fernández Rico, R. López, M. Paniagua, and J. I. Fernández Alonso, Int. J. Quantum Chem. 29, 1155 (1986); J. Fernández Rico, J. R. Álvarez Collado, M. Paniagua, and R. López, ibid. 30, 671 (1986).
    • (1986) Int. J. Quantum Chem. , vol.30 , pp. 671
    • Fernández Rico, J.1    Álvarez Collado, J.R.2    Paniagua, M.3    López, R.4
  • 28
    • 0002708849 scopus 로고
    • edited by B. Alder, S. Fernbach, and M. Rotenberg Academic, New York
    • I. Shavitt, Methods in Computational Physics, edited by B. Alder, S. Fernbach, and M. Rotenberg (Academic, New York, 1963), Vol. 2, p. 1.
    • (1963) Methods in Computational Physics , vol.2 , pp. 1
    • Shavitt, I.1
  • 31
  • 32
    • 0042431425 scopus 로고
    • E. O. Steinborn and K. Ruedenberg. Adv. Quantum Chem. 7, 1 (1973); E. O. Steinborn, ibid. 7, 83 (1973); E. O. Steinborn, Theor. Chim. Acta 34, 251 (1974).
    • (1973) Adv. Quantum Chem. , vol.7 , pp. 83
    • Steinborn, E.O.1
  • 33
    • 0346750854 scopus 로고
    • E. O. Steinborn and K. Ruedenberg. Adv. Quantum Chem. 7, 1 (1973); E. O. Steinborn, ibid. 7, 83 (1973); E. O. Steinborn, Theor. Chim. Acta 34, 251 (1974).
    • (1974) Theor. Chim. Acta , vol.34 , pp. 251
    • Steinborn, E.O.1
  • 34
    • 0346750856 scopus 로고    scopus 로고
    • Ref. 17, Eq. (9.100)
    • See Ref. 17, Eq. (9.100).
  • 35
    • 0346750860 scopus 로고    scopus 로고
    • Ref. 17, Eq. (9.111)
    • See Ref. 17, Eq. (9.111).
  • 36
    • 0346750855 scopus 로고    scopus 로고
    • Ref. 17, Eqs. (8.392) and (8.384.1)
    • See Ref. 17, Eqs. (8.392) and (8.384.1).
  • 37
    • 11744283687 scopus 로고
    • W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969); S. Huzinaga, in, Gaussian Basis Sets for Molecular Calculations, Physical Sciences Data (Elsevier, Amsterdam, 1984), Vol. 16.
    • (1969) J. Chem. Phys. , vol.51 , pp. 2657
    • Hehre, W.J.1    Stewart, R.F.2    Pople, J.A.3
  • 38
    • 11744283687 scopus 로고
    • Physical Sciences Data Elsevier, Amsterdam
    • W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969); S. Huzinaga, in, Gaussian Basis Sets for Molecular Calculations, Physical Sciences Data (Elsevier, Amsterdam, 1984), Vol. 16.
    • (1984) Gaussian Basis Sets for Molecular Calculations , vol.16
  • 39
    • 0004245694 scopus 로고
    • edited by M. Abramowitz and I. A. Stegun, 7th ed. Dover, New York, Eq. 10.2.36. See Ref. 17, Eq. (8.814)
    • H. A. Antosiewicz, Handbook of Mathematical Functions, edited by M. Abramowitz and I. A. Stegun, 7th ed. (Dover, New York, 1968), Eq. 10.2.36. See Ref. 17, Eq. (8.814).
    • (1968) Handbook of Mathematical Functions
    • Antosiewicz, H.A.1
  • 40
    • 0346750859 scopus 로고    scopus 로고
    • Ref. 24, Eq. (10.2.2); see Ref. 17, Eqs. (8.406)
    • See Ref. 24, Eq. (10.2.2); see Ref. 17, Eqs. (8.406).
  • 41
    • 0003742782 scopus 로고
    • Cambridge University Press, Cambridge
    • E. U. Condon and G. H. Shortley, The Theory of Atomic Spectra (Cambridge University Press, Cambridge, 1963); G. Ramírez, Ph.D. thesis, Universidad Autónoma de Madrid, 1990.
    • (1963) The Theory of Atomic Spectra
    • Condon, E.U.1    Shortley, G.H.2
  • 42
    • 24244431898 scopus 로고
    • Ph.D. thesis, Universidad Autónoma de Madrid
    • E. U. Condon and G. H. Shortley, The Theory of Atomic Spectra (Cambridge University Press, Cambridge, 1963); G. Ramírez, Ph.D. thesis, Universidad Autónoma de Madrid, 1990.
    • (1990)
    • Ramírez, G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.