SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 128, Issue 10, 2008, Pages

The Kohn-Sham kinetic energy density as indicator of the electron localization: Atomic shell structure

(3) Navarrete López, Alejandra M a Garza, Jorge a Vargas, Rubicelia a

a DEPARTAMENTO DE QUÍMICA (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARRIER CONCENTRATION; DISTRIBUTION FUNCTIONS; IONIZATION POTENTIAL;

ATOMIC SHELL STRUCTURE; ATOMIC SYSTEMS; ELECTRON LOCALIZATION FUNCTION; KINETIC ENERGY DENSITY (KED);

KINETIC ENERGY;

EID: 40949096491 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2837666 Document Type: Article

Times cited : (13)

References (51)

1
- 36849116779
- JCPSA6 0021-9606 10.1063/1.1695904.
- J. T. Waber and D. T. Cromer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1695904 42, 4116 (1965).
- (1965) J. Chem. Phys. , vol.42 , pp. 4116
- Waber, J.T.¹ Cromer, D.T.²

2
- 0000650586
- CHPLBC 0009-2614 10.1016/0009-2614(93)89248-G.
- K. D. Sen, M. Slamet, and V. Sahni, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93)89248-G 205, 313 (1993).
- (1993) Chem. Phys. Lett. , vol.205 , pp. 313
- Sen, K.D.¹ Slamet, M.² Sahni, V.³

3
- 0001753126
- CJCHAG 0008-4042 10.1139/v88-310.
- A. M. Simas, R. P. Sagar, A. C. T. Ku, and V. H. Smith, Jr., Can. J. Chem. CJCHAG 0008-4042 10.1139/v88-310 66, 1923 (1988).
- (1988) Can. J. Chem. , vol.66 , pp. 1923
- Simas, A.M.¹ Sagar, R.P.² Ku, A.C.T.³ Smith Jr., V.H.⁴

4
- 0347858842
- JACSAT 0002-7863 10.1021/ja00318a009.
- R. F. W. Bader, P. J. MacDougall, and C. D. H. Lau, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00318a009 106, 1594 (1984).
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 1594
- Bader, R.F.W.¹ MacDougall, P.J.² Lau, C.D.H.³

5
- 36549095696
- JCPSA6 0021-9606 10.1063/1.446956.
- R. F. W. Bader and H. Esśn, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.446956 80, 1943 (1984).
- (1984) J. Chem. Phys. , vol.80 , pp. 1943
- Bader, R.F.W.¹ Esśn, H.²

6
- 84987143790
- IJQCB2 0020-7608 10.1002/qua.560290209.
- G. Hunter, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560290209 29, 197 (1986).
- (1986) Int. J. Quantum Chem. , vol.29 , pp. 197
- Hunter, G.¹

7
- 0000362770
- CJCHAG 0008-4042 10.1139/v88-167.
- R. P. Sagar, A. C. T. Ku, and V. H. Smith, Jr., Can. J. Chem. CJCHAG 0008-4042 10.1139/v88-167 66, 1005 (1988).
- (1988) Can. J. Chem. , vol.66 , pp. 1005
- Sagar, R.P.¹ Ku, A.C.T.² Smith Jr., V.H.³

8
- 84987055345
- IJQCB2 0020-7608 10.1002/qua.560050206.
- G. Sperber, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560050206 5, 189 (1971).
- (1971) Int. J. Quantum Chem. , vol.5 , pp. 189
- Sperber, G.¹

9
- 0001081212
- PLRAAN 1050-2947 10.1103/PhysRevA.16.891.
- W. P. Wang and R. G. Parr, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.16.891 16, 891 (1977).
- (1977) Phys. Rev. A , vol.16 , pp. 891
- Wang, W.P.¹ Parr, R.G.²

10
- 36449008314
- JCPSA6 0021-9606 10.1063/1.460989.
- M. Kohout, A. Savin, and H. Preuss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.460989 95, 1928 (1991).
- (1991) J. Chem. Phys. , vol.95 , pp. 1928
- Kohout, M.¹ Savin, A.² Preuss, H.³

11
- 84981608144
- IJQCB2 0020-7608 10.1002/qua.560560426.
- K. D. Sen, T. V. Gayatri, R. Krishnaveni, M. Kakkar, H. Toufar, G. O. A. Janssens, B. G. Baekelandt, R. A. Schoonheydt, and W. J. Mortier, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560560426 56, 399 (1995).
- (1995) Int. J. Quantum Chem. , vol.56 , pp. 399
- Sen, K.D.¹ Gayatri, T.V.² Krishnaveni, R.³ Kakkar, M.⁴ Toufar, H.⁵ Janssens, G.O.A.⁶ Baekelandt, B.G.⁷ Schoonheydt, R.A.⁸ Mortier, W.J.⁹

12
- 36749119300
- JCPSA6 0021-9606 10.1063/1.439504.
- P. Politzer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.439504 72, 3027 (1980).
- (1980) J. Chem. Phys. , vol.72 , pp. 3027
- Politzer, P.¹

13
- 0344288801
- M. Kohout and A. Savin, Int. J. Quantum Chem. 60, 875 (1996).
- (1996) Int. J. Quantum Chem. , vol.60 , pp. 875
- Kohout, M.¹ Savin, A.²

14
- 36549100412
- JCPSA6 0021-9606 10.1063/1.458517.
- A. D. Becke and K. E. Edgecombe, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458517 92, 5397 (1990).
- (1990) J. Chem. Phys. , vol.92 , pp. 5397
- Becke, A.D.¹ Edgecombe, K.E.²

15
- 0001590442
- JCPSA6 0021-9606 10.1063/1.461539.
- P. Politzer, J. S. Murray, M. E. Grice, T. Brinck, and S. Ranganathan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.461539 95, 6699 (1991).
- (1991) J. Chem. Phys. , vol.95 , pp. 6699
- Politzer, P.¹ Murray, J.S.² Grice, M.E.³ Brinck, T.⁴ Ranganathan, S.⁵

16
- 0034604357
- THEODJ 0166-1280 10.1016/S0166-1280(00)00477-2.
- H. L. Schmider and A. D. Becke, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(00)00477-2 527, 51 (2000).
- (2000) J. Mol. Struct.: THEOCHEM , vol.527 , pp. 51
- Schmider, H.L.¹ Becke, A.D.²

17
- 11944253042
- TCACFW 1432-881X 10.1007/s00214-004-0615-y.
- M. Kohout, K. Pernal, F. R. Wagner, and Y. Drin, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-004-0615-y 112, 453 (2004).
- (2004) Theor. Chem. Acc. , vol.112 , pp. 453
- Kohout, M.¹ Pernal, K.² Wagner, F.R.³ Drin, Y.⁴

18
- 0038680328
- JPCAFH 1089-5639 10.1021/jp027284
- B. Silvi, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp027284p 107, 3081 (2003).
- (2003) J. Phys. Chem. A , vol.107 , pp. 3081
- Silvi, B.¹

19
- 84990719453
- IJQSDI 0161-3642.
- W. L. Luken and J. C. Culberson, Int. J. Quantum Chem., Quantum Chem. Symp. IJQSDI 0161-3642 16, 265 (1982).
- (1982) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.16 , pp. 265
- Luken, W.L.¹ Culberson, J.C.²

20
- 36549102661
- JCPSA6 0021-9606 10.1063/1.453796.
- R. P. Sagar, A. C. T. Ku, V. H. Smith, Jr., and A. M. Simas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.453796 88, 4367 (1988).
- (1988) J. Chem. Phys. , vol.88 , pp. 4367
- Sagar, R.P.¹ Ku, A.C.T.² Smith Jr., V.H.³ Simas, A.M.⁴

21
- 33748225339
- ACIEAY 0570-0833 10.1002/anie.199104091.
- A. Savin, A. D. Becke, J. Flad, R. Nesper, H. Preuss, and H. G. von Schnering, Angew. Chem., Int. Ed. Engl. ACIEAY 0570-0833 10.1002/anie.199104091 30, 409 (1991).
- (1991) Angew. Chem., Int. Ed. Engl. , vol.30 , pp. 409
- Savin, A.¹ Becke, A.D.² Flad, J.³ Nesper, R.⁴ Preuss, H.⁵ Von Schnering, H.G.⁶

22
- 27744481399
- J. Poater, M. Duran, M. Solá, and B. Silvi, Chem. Rev. 105, 3911 (2005).
- (2005) Chem. Rev. , vol.105 , pp. 3911
- Poater, J.¹ Duran, M.² Solá, M.³ Silvi, B.⁴

23
- 0344288801
- M. Kohout and A. Savin, Int. J. Quantum Chem. 60, 875 (1996).
- (1996) Int. J. Quantum Chem. , vol.60 , pp. 875
- Kohout, M.¹ Savin, A.²

24
- 0000738781
- I. Fourré, B. Silvi, P. Chaquin, and A. Savin, J. Comput. Chem. 20, 897 (1999).
- (1999) J. Comput. Chem. , vol.20 , pp. 897
- Fourŕ, I.¹ Silvi, B.² Chaquin, P.³ Savin, A.⁴

25
- 0034139937
- CMPHC2 0301-0104 10.1016/S0301-0104(99)00320-1.
- F. Fuster and B. Silvi, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301- 0104(99)00320-1 252, 279 (2000).
- (2000) Chem. Phys. , vol.252 , pp. 279
- Fuster, F.¹ Silvi, B.²

26
- 0034598847
- JPCAFH 1089-5639 10.1021/jp992783k.
- F. Fuster, A. Sevin, and B. Silvi, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp992783k 104, 852 (2000).
- (2000) J. Phys. Chem. A , vol.104 , pp. 852
- Fuster, F.¹ Sevin, A.² Silvi, B.³

27
- 0000288767
- JPCAFH 1089-5639 10.1021/jp992784c.
- B. Silvi and C. Gatti, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp992784c 104, 947 (2000).
- (2000) J. Phys. Chem. A , vol.104 , pp. 947
- Silvi, B.¹ Gatti, C.²

28
- 36049020958
- JPCAFH 1089-5639 10.1021/jp074592k.
- A. M. Navarrete-López, J. Garza, and R. Vargas, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp074592k 111, 11147 (2007).
- (2007) J. Phys. Chem. A , vol.111 , pp. 11147
- Navarrete-López, A.M.¹ Garza, J.² Vargas, R.³

29
- 0346753948
- THEODJ 0166-1280 10.1016/S0166-1280(03)00555-4.
- R. Pino, A. J. Markvoort, R. A. van Santen, and P. A. J. Hilbersa, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(03)00555-4 638, 91 (2003).
- (2003) J. Mol. Struct.: THEOCHEM , vol.638 , pp. 91
- Pino, R.¹ Markvoort, A.J.² Van Santen, R.A.³ Hilbersa, P.A.J.⁴

30
- 0001538703
- CJCHAG 0008-4042 10.1139/v90-220.
- P. Sjoberg, J. S. Murray, T. Brinck, and P. Politzer, Can. J. Chem. CJCHAG 0008-4042 10.1139/v90-220 68, 1440 (1990).
- (1990) Can. J. Chem. , vol.68 , pp. 1440
- Sjoberg, P.¹ Murray, J.S.² Brinck, T.³ Politzer, P.⁴

31
- 84987111966
- IJQCB2 0020-7608 10.1002/qua.560382462.
- J. S. Murray, J. M. Seminario, P. Politzer, and P. Sjoberg, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560382462 24, 645 (1990).
- (1990) Int. J. Quantum Chem. , vol.24 , pp. 645
- Murray, J.S.¹ Seminario, J.M.² Politzer, P.³ Sjoberg, P.⁴

32
- 33751500804
- JOCEAH 0022-3263 10.1021/jo00008a068.
- T. Brinck, J. S. Murray, P. Politzer, and R. E. Carter, J. Org. Chem. JOCEAH 0022-3263 10.1021/jo00008a068 56, 2934 (1991).
- (1991) J. Org. Chem. , vol.56 , pp. 2934
- Brinck, T.¹ Murray, J.S.² Politzer, P.³ Carter, R.E.⁴

33
- 0001435177
- THEODJ 0166-1280 10.1016/0166-1280(91)80020-9.
- P. Lane, J. S. Murray, and P. Politzer, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/0166-1280(91)80020-9 236, 283 (1991).
- (1991) J. Mol. Struct.: THEOCHEM , vol.236 , pp. 283
- Lane, P.¹ Murray, J.S.² Politzer, P.³

34
- 0001607016
- JOCEAH 0022-3263 10.1021/jo00017a006.
- T. Brinck, J. S. Murray, and P. Politzer, J. Org. Chem. JOCEAH 0022-3263 10.1021/jo00017a006 56, 5012 (1991).
- (1991) J. Org. Chem. , vol.56 , pp. 5012
- Brinck, T.¹ Murray, J.S.² Politzer, P.³

35
- 0037066189
- IJQCB2 0020-7608 10.1002/qua.10109.
- P. Politzer, J. S. Murray, and M. C. Concha, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10109 88, 19 (2002).
- (2002) Int. J. Quantum Chem. , vol.88 , pp. 19
- Politzer, P.¹ Murray, J.S.² Concha, M.C.³

36
- 17844395190
- CHPLBC 0009-2614 10.1016/j.cplett.2005.03.041.
- A. Toro-Labb́, P. Jaque, J. S. Murray, and P. Politzer, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.03.041 407, 143 (2005).
- (2005) Chem. Phys. Lett. , vol.407 , pp. 143
- Toro-Labb́, A.¹ Jaque, P.² Murray, J.S.³ Politzer, P.⁴

37
- 0035811178
- IJQCB2 0020-7608 10.1002/qua.1215.
- J. S. Murray, Z. Peralta-Inga, P. Politzer, K. Ekanayake, and P. LeBreton, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.1215 83, 245 (2001).
- (2001) Int. J. Quantum Chem. , vol.83 , pp. 245
- Murray, J.S.¹ Peralta-Inga, Z.² Politzer, P.³ Ekanayake, K.⁴ Lebreton, P.⁵

38
- 40949160360
- in Theoretical Aspects of Chemical Reactivity, edited by A. Toro-Labb́ (Elsevier, Amsterdam),.
- P. Politzer and J. S. Murray, in Theoretical Aspects of Chemical Reactivity, edited by, A. Toro-Labb́, (Elsevier, Amsterdam, 2007), p. 199.
- (2007) , pp. 199
- Politzer, P.¹ Murray, J.S.²

39
- 40949129737
- ZZZZZZ 0392-7881, ();, Proc. Cambridge Philos. Soc. PCPSA4 0068-6735 23, 542 (1927).
- E. Fermi, Rend. Accad. Naz. Lincei ZZZZZZ 0392-7881 6, 606 (1927); L. H. Thomas, Proc. Cambridge Philos. Soc. PCPSA4 0068-6735 23, 542 (1927).
- (1927) Rend. Accad. Naz. Lincei , vol.6 , pp. 606
- Fermi, E.¹ Thomas, L.H.²

40
- 0032549195
- CHPLBC 0009-2614 10.1016/S0009-2614(98)00036-0.
- E. Espinosa, E. Molins, and C. Lecomte, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)00036-0 285, 170 (1998).
- (1998) Chem. Phys. Lett. , vol.285 , pp. 170
- Espinosa, E.¹ Molins, E.² Lecomte, C.³

41
- 0001006661
- CHPLBC 0009-2614 10.1016/S0009-2614(98)01399-2.
- E. Espinosa, C. Lecomte, and E. Molins, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)01399-2 300, 745 (1999).
- (1999) Chem. Phys. Lett. , vol.300 , pp. 745
- Espinosa, E.¹ Lecomte, C.² Molins, E.³

42
- 0042066868
- CHPLBC 0009-2614 10.1016/S0009-2614(01)00231-7.
- O. Gálvez, P. C. Gómez, and L. F. Pacios, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00231-7 337, 263 (2001).
- (2001) Chem. Phys. Lett. , vol.337 , pp. 263
- Gálvez, O.¹ Gómez, P.C.² Pacios, L.F.³

43
- 34247214618
- JCPSA6 0021-9606 10.1063/1.2718950.
- P. W. Ayers and A. Nagy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2718950 126, 144108 (2007).
- (2007) J. Chem. Phys. , vol.126 , pp. 144108
- Ayers, P.W.¹ Nagy, A.²

44
- 0042113153
- PRVAAH 0096-8250 10.1103/PhysRev.140.A1133.
- W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
- (1965) Phys. Rev. , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

45
- 0000817505
- JCPSA6 0021-9606 10.1063/1.437511.
- L. Cohen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.437511 70, 788 (1979).
- (1979) J. Chem. Phys. , vol.70 , pp. 788
- Cohen, L.¹

46
- 0001348605
- PLRAAN 1050-2947 10.1103/PhysRevA.53.3117.
- . Nagy, R. G. Parr, and S. Liu, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.53.3117 53, 3117 (1996).
- (1996) Phys. Rev. A , vol.53 , pp. 3117
- Nagy, .¹ Parr, R.G.² Liu, S.³

47
- 0642305013
- MOPHAM 0026-8976 10.1080/002689797170978.
- T. Gal and. Nagy, Mol. Phys. MOPHAM 0026-8976 10.1080/002689797170978 91, 873 (1997).
- (1997) Mol. Phys. , vol.91 , pp. 873
- Gal, T.¹ Nagy, .²

48
- 33745374559
- ACIEAY 0570-0833 10.1002/anie.199201871.
- A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss, and H. G. v. Schnering, Angew. Chem., Int. Ed. Engl. ACIEAY 0570-0833 10.1002/anie.199201871 31, 187 (1992).
- (1992) Angew. Chem., Int. Ed. Engl. , vol.31 , pp. 187
- Savin, A.¹ Jepsen, O.² Flad, J.³ Andersen, O.K.⁴ Preuss, H.⁵ v. Schering, H.G.⁶

49
- 40949104527
- Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs, NJ).
- F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs, NJ, 1963).
- (1963)
- Herman, F.¹ Skillman, S.²

50
- 84959186380
- PCPSA4 0068-6735.
- P. A. M. Dirac, Proc. Cambridge Philos. Soc. PCPSA4 0068-6735 26, 376 (1930).
- (1930) Proc. Cambridge Philos. Soc. , vol.26 , pp. 376
- Dirac, P.A.M.¹

51
- 0000470511
- JCPSA6 0021-9606 10.1063/1.449656.
- S. K. Ghosh and L. C. Balbás, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.449656 83, 5778 (1985).
- (1985) J. Chem. Phys. , vol.83 , pp. 5778
- Ghosh, S.K.¹ Balbás, L.C.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.