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Volumn 124, Issue 20, 2006, Pages

Atoms-in-molecules in momentum space: A Hirshfeld partitioning of electron momentum densities

Author keywords

[No Author keywords available]

Indexed keywords

KINETIC ENERGY; METHOD OF MOMENTS; MOLECULAR DYNAMICS; SURFACE TOPOGRAPHY;

EID: 34547926533     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2198531     Document Type: Article
Times cited : (12)

References (49)
  • 4
    • 0034254984 scopus 로고    scopus 로고
    • 0027-8424 10.1073/pnas.97.16.8879
    • (a) R. F. Nalewajski and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.97.16.8879 97, 8879 (2000); (b) E. R. Davidson and S. Chakravorty, Theor. Chim. Acta 83, 319 (1992).
    • (2000) Proc. Natl. Acad. Sci. U.S.A. , vol.97 , pp. 8879
    • Nalewajski, R.F.1    Parr, R.G.2
  • 5
    • 0000165116 scopus 로고
    • (a) R. F. Nalewajski and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.97.16.8879 97, 8879 (2000); (b) E. R. Davidson and S. Chakravorty, Theor. Chim. Acta 83, 319 (1992).
    • (1992) Theor. Chim. Acta , vol.83 , pp. 319
    • Davidson, E.R.1    Chakravorty, S.2
  • 14
    • 0343938293 scopus 로고
    • 0034-4885 10.1088/0034-4885/51/3/001
    • (a) I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/51/3/001 51, 299 (1988); (b) I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/54/6/001 54, 789 (1991); (c) C. E. Brion, G. Cooper, Y. Zheng, I. V. Litvinyuk, and I. E. McCarthy, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00385-8 270, 13 (2001); (d) Y. Zheng, J. J. Neville, and C. E. Brion, Science 270, 276 (1995).
    • (1988) Rep. Prog. Phys. , vol.51 , pp. 299
    • McCarthy, I.E.1    Weigold, E.2
  • 15
    • 0343066504 scopus 로고
    • 0034-4885 10.1088/0034-4885/54/6/001
    • (a) I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/51/3/001 51, 299 (1988); (b) I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/54/6/001 54, 789 (1991); (c) C. E. Brion, G. Cooper, Y. Zheng, I. V. Litvinyuk, and I. E. McCarthy, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00385-8 270, 13 (2001); (d) Y. Zheng, J. J. Neville, and C. E. Brion, Science 270, 276 (1995).
    • (1991) Rep. Prog. Phys. , vol.54 , pp. 789
    • McCarthy, I.E.1    Weigold, E.2
  • 16
    • 0035879330 scopus 로고    scopus 로고
    • 0301-0104 10.1016/S0301-0104(01)00385-8
    • (a) I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/51/3/001 51, 299 (1988); (b) I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/54/6/001 54, 789 (1991); (c) C. E. Brion, G. Cooper, Y. Zheng, I. V. Litvinyuk, and I. E. McCarthy, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00385-8 270, 13 (2001); (d) Y. Zheng, J. J. Neville, and C. E. Brion, Science 270, 276 (1995).
    • (2001) Chem. Phys. , vol.270 , pp. 13
    • Brion, C.E.1    Cooper, G.2    Zheng, Y.3    Litvinyuk, I.V.4    McCarthy, I.E.5
  • 17
    • 33744801666 scopus 로고
    • (a) I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/51/3/001 51, 299 (1988); (b) I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/54/6/001 54, 789 (1991); (c) C. E. Brion, G. Cooper, Y. Zheng, I. V. Litvinyuk, and I. E. McCarthy, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00385-8 270, 13 (2001); (d) Y. Zheng, J. J. Neville, and C. E. Brion, Science 270, 276 (1995).
    • (1995) Science , vol.270 , pp. 276
    • Zheng, Y.1    Neville, J.J.2    Brion, C.E.3
  • 18
    • 84951885759 scopus 로고
    • 0068-6735
    • C. A. Coulson, Proc. Cambridge Philos. Soc. 0068-6735 37, 55 (1940); C. A. Coulson, Proc. Cambridge Philos. Soc. 37, 74 (1940).
    • (1940) Proc. Cambridge Philos. Soc. , vol.37 , pp. 55
    • Coulson, C.A.1
  • 20
    • 0000373936 scopus 로고
    • 0301-0104 10.1016/0301-0104(81)80319-9
    • A. J. Thakkar, A. M. Simas, and V. H. Smith, Jr., Chem. Phys. 0301-0104 10.1016/0301-0104(81)80319-9 63, 175 (1981); A. J. Thakkar, J. Chem. Phys. 76, 746 (1982).
    • (1981) Chem. Phys. , vol.63 , pp. 175
    • Thakkar, A.J.1    Simas, A.M.2    Smith Jr., V.H.3
  • 21
    • 33744819426 scopus 로고
    • A. J. Thakkar, A. M. Simas, and V. H. Smith, Jr., Chem. Phys. 0301-0104 10.1016/0301-0104(81)80319-9 63, 175 (1981); A. J. Thakkar, J. Chem. Phys. 76, 746 (1982).
    • (1982) J. Chem. Phys. , vol.76 , pp. 746
    • Thakkar, A.J.1
  • 22
    • 36749114714 scopus 로고
    • 0021-9606 10.1063/1.442688
    • S. R. Gadre and R. L. Matcha, J. Chem. Phys. 0021-9606 10.1063/1.442688 76, 748 (1982); S. R. Gadre, S. Chakravorty, and R. K. Pathak, J. Chem. Phys. 78, 4581 (1983).
    • (1982) J. Chem. Phys. , vol.76 , pp. 748
    • Gadre, S.R.1    Matcha, R.L.2
  • 25
    • 2342628971 scopus 로고    scopus 로고
    • A. J. Thakkar, Adv. Chem. Phys. 128, 303 (2004); A. J. Thakkar, in Reviews of Modern Quantum Chemistry: A Celebration of the Contributions of Robert G. Parr, edited by, K. D. Sen, (World Scientific, Englewood Cliffs, NJ, 2002), Vol. 1, p. 85.
    • (2004) Adv. Chem. Phys. , vol.128 , pp. 303
    • Thakkar, A.J.1
  • 28
    • 21844447759 scopus 로고
    • edited by P.-O.Löwdin (Academic, New York
    • (a) P.-O. Löwdin, in Advances in Quantum Chemistry, edited by, P.-O. Löwdin, (Academic, New York, 1967), Vol. 3, p. 323; (b) A. J. Thakkar, A. M. Simas, V. H. Smith, Jr., J. Chem. Phys. 0021-9606 10.1063/1.448045 81, 2953 (1984); (c) D. C. Rawlings and E. R. Davidson, J. Phys. Chem. 89, 969 (1985).
    • (1967) Advances in Quantum Chemistry , vol.3 , pp. 323
    • Löwdin, P.-O.1
  • 29
    • 0010646801 scopus 로고
    • 0021-9606 10.1063/1.448045
    • (a) P.-O. Löwdin, in Advances in Quantum Chemistry, edited by, P.-O. Löwdin, (Academic, New York, 1967), Vol. 3, p. 323; (b) A. J. Thakkar, A. M. Simas, V. H. Smith, Jr., J. Chem. Phys. 0021-9606 10.1063/1.448045 81, 2953 (1984); (c) D. C. Rawlings and E. R. Davidson, J. Phys. Chem. 89, 969 (1985).
    • (1984) J. Chem. Phys. , vol.81 , pp. 2953
    • Thakkar, A.J.1    Simas, A.M.2    Smith Jr., V.H.3
  • 30
    • 0001681289 scopus 로고
    • (a) P.-O. Löwdin, in Advances in Quantum Chemistry, edited by, P.-O. Löwdin, (Academic, New York, 1967), Vol. 3, p. 323; (b) A. J. Thakkar, A. M. Simas, V. H. Smith, Jr., J. Chem. Phys. 0021-9606 10.1063/1.448045 81, 2953 (1984); (c) D. C. Rawlings and E. R. Davidson, J. Phys. Chem. 89, 969 (1985).
    • (1985) J. Phys. Chem. , vol.89 , pp. 969
    • Rawlings, D.C.1    Davidson, E.R.2
  • 35
    • 4043086219 scopus 로고    scopus 로고
    • INDPROP, the molecular properties calculation package developed at the Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune;
    • INDPROP, the molecular properties calculation package developed at the Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune; see also S. V. Bapat, R. N. Shirsat, and S. R. Gadre, Chem. Phys. Lett. 200, 373 (1992).
  • 36
    • 4043086219 scopus 로고    scopus 로고
    • INDPROP, the molecular properties calculation package developed at the Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune; see also S. V. Bapat, R. N. Shirsat, and S. R. Gadre, Chem. Phys. Lett. 200, 373 (1992).
    • (1992) Chem. Phys. Lett. , vol.200 , pp. 373
    • Bapat, S.V.1    Shirsat, R.N.2    Gadre, S.R.3
  • 37
    • 33744814329 scopus 로고    scopus 로고
    • P. J. Davis and P. Rabinowitz, CUBINT, a numerical integration subroutine; Methods of Numerical Integration (Academic, New York, 1984).
    • Davis, P.J.1    Rabinowitz, P.2
  • 38
    • 0004158133 scopus 로고
    • Academic, New York
    • P. J. Davis and P. Rabinowitz, CUBINT, a numerical integration subroutine; Methods of Numerical Integration (Academic, New York, 1984).
    • (1984) Methods of Numerical Integration
  • 39
    • 0037605686 scopus 로고    scopus 로고
    • edited by J.Lesczynski (World Scientific, Singapore
    • S. R. Gadre, in Computational Chemistry: Reviews of Current Trends, edited by, J. Lesczynski, (World Scientific, Singapore, 2000), Vol. 4, p. 1. The notation (R,S) is used for critical points where R is the rank that denotes number of nonzero eigenvalues and S is the signature (sum of the algebraic signs of the eigenvalues) of the Hessian matrix at the critical point given by Hij = ∂2 f∂ xi ∂ xj for a 3D function f (x1, x2, x3).
    • (2000) Computational Chemistry: Reviews of Current Trends , vol.4 , pp. 1
    • Gadre, S.R.1
  • 43
    • 0041461917 scopus 로고    scopus 로고
    • UNIVIS-2000, the molecular properties visualization package, developed at the Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune; http://chem.unipune.ernet.in/univis.html; see also A. C. Limaye and S. R. Gadre, Curr. Sci. 80, 1296 (2001).
  • 44
    • 0041461917 scopus 로고    scopus 로고
    • UNIVIS-2000, the molecular properties visualization package, developed at the Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune; http://chem.unipune.ernet.in/univis.html; see also A. C. Limaye and S. R. Gadre, Curr. Sci. 80, 1296 (2001).
    • (2001) Curr. Sci. , vol.80 , pp. 1296
    • Limaye, A.C.1    Gadre, S.R.2
  • 45
    • 36549103990 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.450468
    • L. Li and R. G. Parr, J. Chem. Phys. 0021-9606 10.1063/1.450468 84, 1704 (1996); J. Rychlewski and R. G. Parr, J. Chem. Phys. 84, 1696 (1996).
    • (1996) J. Chem. Phys. , vol.84 , pp. 1704
    • Li, L.1    Parr, R.G.2
  • 46
    • 36549096050 scopus 로고    scopus 로고
    • L. Li and R. G. Parr, J. Chem. Phys. 0021-9606 10.1063/1.450468 84, 1704 (1996); J. Rychlewski and R. G. Parr, J. Chem. Phys. 84, 1696 (1996).
    • (1996) J. Chem. Phys. , vol.84 , pp. 1696
    • Rychlewski, J.1    Parr, R.G.2


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