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Volumn 32, Issue 8-9, 2005, Pages 638-645

Multipole-refined charge density study of diopside at ambient conditions

Author keywords

Diopside; Electron density; RHF calculations; Silicates; Topological analysis

Indexed keywords

CALCIUM COMPOUNDS; CARRIER CONCENTRATION; CHARGE CARRIERS; CHEMICAL BONDS; COMPUTATIONAL METHODS; TOPOLOGY;

EID: 29544437133     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-005-0039-9     Document Type: Article
Times cited : (16)

References (43)
  • 1
    • 0000644450 scopus 로고    scopus 로고
    • On the possibility of kinetic energy density evaluation from the experimental electron-density distribution
    • 10.1107/S010876739601495X
    • Abramov YuA (1997) On the possibility of kinetic energy density evaluation from the experimental electron-density distribution. Acta Crystallogr A 53:264-272 10.1107/S010876739601495X
    • (1997) Acta Crystallogr. A , vol.53 , pp. 264-272
    • Abramov, Yu.A.1
  • 3
    • 13844308954 scopus 로고    scopus 로고
    • VALTOPO: A program for the determination of atomic and molecular properties from experimental electron densities
    • 10.1107/S0021889804030845
    • Bianchi R, Forni A (2005) VALTOPO: A program for the determination of atomic and molecular properties from experimental electron densities. J Appl Cryst 38:232-236 10.1107/S0021889804030845
    • (2005) J. Appl. Cryst. , vol.38 , pp. 232-236
    • Bianchi, R.1    Forni, A.2
  • 5
    • 0002550136 scopus 로고
    • Crystal-chemistry of silicate pyroxenes
    • CT Prewitt (ed) Pyroxenes Mineralogical Society of America Washington DC
    • M Cameron JJ Papike 1980 Crystal-chemistry of silicate pyroxenes In: CT Prewitt (ed) Review in Mineralogy VII. Pyroxenes Mineralogical Society of America Washington DC 5-92
    • (1980) Review in Mineralogy VII , pp. 5-92
    • Cameron, M.1    Papike, J.J.2
  • 6
    • 0002104691 scopus 로고
    • Crystal-chemical characterization of clinopyroxenes based on eight new structure refinements
    • Clark JR, Appleman DE, Papike JJ (1969) Crystal-chemical characterization of clinopyroxenes based on eight new structure refinements. Miner Soc Am Spec Pap 2:31-50
    • (1969) Miner. Soc. Am. Spec. Pap. , vol.2 , pp. 31-50
    • Clark, J.R.1    Appleman, D.E.2    Papike, J.J.3
  • 9
    • 0036071946 scopus 로고    scopus 로고
    • A comparison of procrystal and ab initio model representations of the electron-density distributions of minerals
    • 10.1007/s00269-001-0236-0
    • Downs RT, Gibbs GV, Boisen Jr MB, Rosso KM (2002) A comparison of procrystal and ab initio model representations of the electron-density distributions of minerals. Phys Chem Minerals 29:369-385 10.1007/ s00269-001-0236-0
    • (2002) Phys. Chem. Minerals , vol.29 , pp. 369-385
    • Downs, R.T.1    Gibbs, G.V.2    Boisen Jr., M.B.3    Rosso, K.M.4
  • 10
    • 0038554220 scopus 로고    scopus 로고
    • Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density
    • Downs RT (2003) Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density. Am Mineral 88:556-566
    • (2003) Am. Mineral , vol.88 , pp. 556-566
    • Downs, R.T.1
  • 11
    • 0032549195 scopus 로고    scopus 로고
    • Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
    • 10.1016/S0009-2614(98)00036-0
    • Espinosa E, Molins E, Lecomte C (1998) Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities. Chem Phys Lett 285:170-173 10.1016/S0009-2614(98)00036-0
    • (1998) Chem. Phys. Lett. , vol.285 , pp. 170-173
    • Espinosa, E.1    Molins, E.2    Lecomte, C.3
  • 12
    • 0037159064 scopus 로고    scopus 로고
    • From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H⋯F-Y systems
    • 10.1063/1.1501133
    • Espinosa E, Alkorta I, Elguero J, Molins E (2002) From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H⋯F-Y systems. J Chem Phys 117:5529-5542 10.1063/1.1501133
    • (2002) J. Chem. Phys. , vol.117 , pp. 5529-5542
    • Espinosa, E.1    Alkorta, I.2    Elguero, J.3    Molins, E.4
  • 13
    • 0001706367 scopus 로고
    • The thermal expansion of diopside to 800°C and a refinement of the crystal structure at 700°C
    • Finger LW, Ohashi Y (1976) The thermal expansion of diopside to 800°C and a refinement of the crystal structure at 700°C. Am Mineral 61:303-310
    • (1976) Am. Mineral , vol.61 , pp. 303-310
    • Finger, L.W.1    Ohashi, Y.2
  • 14
    • 0004039855 scopus 로고    scopus 로고
    • TOPOND-98: An electron density topological program for systems periodic in N (N=0-3) dimensions
    • CNR-CSRSRC, Milan
    • Gatti C (1999) TOPOND-98: An electron density topological program for systems periodic in N (N=0-3) dimensions, User's Manual, CNR-CSRSRC, Milan, http://www.istm.cnr.it/~gatti/TOPOND.ppt
    • (1999) User's Manual
    • Gatti, C.1
  • 15
    • 20144373889 scopus 로고    scopus 로고
    • Chemical bonding in crystals: New directions
    • 10.1524/zkri.220.5.399.65073
    • Gatti C (2005) Chemical bonding in crystals: New directions. Z Kristallogr 220:399-457 10.1524/zkri.220.5.399.65073
    • (2005) Z. Kristallogr. , vol.220 , pp. 399-457
    • Gatti, C.1
  • 16
    • 0000471323 scopus 로고
    • The elusive SiO bond
    • PJ Heaney CT Prewitt GV Gibbs (eds) Mineralogical Society of America Washington DC
    • GV Gibbs JW Downs MB Boisen 1994 The elusive SiO bond In: PJ Heaney CT Prewitt GV Gibbs (eds) Reviews in mineralogy Mineralogical Society of America Washington DC 331-368
    • (1994) Reviews in Mineralogy , pp. 331-368
    • Gibbs, G.V.1    Downs, J.W.2    Boisen, M.B.3
  • 17
    • 0034321727 scopus 로고    scopus 로고
    • Model structures and electron density distributions for the silica polymorph coesite at pressure: An assessment of OO bonded interactions
    • 10.1021/jp002113a
    • Gibbs GV, Boisen MB, Rosso KM, Teter DM, Bukowinski MST (2000) Model structures and electron density distributions for the silica polymorph coesite at pressure: An assessment of OO bonded interactions. J Phys Chem B104:10534-10542 10.1021/jp002113a
    • (2000) J. Phys. Chem. , vol.B104 , pp. 10534-10542
    • Gibbs, G.V.1    Boisen, M.B.2    Rosso, K.M.3    Teter, D.M.4    Bukowinski, M.S.T.5
  • 18
    • 33845528376 scopus 로고    scopus 로고
    • A computational quantum chemical study of the bonded interactions in earth materials and structurally and chemically related molecules
    • Cygan RT, Kubicki JD (eds) Mineralogical Society of America, Washington DC
    • Gibbs GV, Boisen MB, Beverly LL, Rosso KM (2001) A computational quantum chemical study of the bonded interactions in earth materials and structurally and chemically related molecules. In: Cygan RT, Kubicki JD (eds) Reviews in mineralogy and geochemistry, vol 42. Mineralogical Society of America, Washington DC, pp 345-381
    • (2001) Reviews in Mineralogy and Geochemistry , vol.42 , pp. 345-381
    • Gibbs, G.V.1    Boisen, M.B.2    Beverly, L.L.3    Rosso, K.M.4
  • 19
    • 0344553333 scopus 로고    scopus 로고
    • An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite
    • 10.1021/jp030583+
    • Gibbs GV, Whitten AE, Spackman MA, Stimpfl M, Downs RT, Carducci MD (2003) An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite. J Phys Chem B 107:12996-13006 10.1021/jp030583+
    • (2003) J. Phys. Chem. B , vol.107 , pp. 12996-13006
    • Gibbs, G.V.1    Whitten, A.E.2    Spackman, M.A.3    Stimpfl, M.4    Downs, R.T.5    Carducci, M.D.6
  • 21
    • 36849104916 scopus 로고
    • Self-consistent molecular orbital methods. IV. Use of the Gaussian expansion of slater-type orbitals. Extension to second-row molecules
    • 10.1063/1.1673374
    • Hehre WJ, Ditchfield R, Stewart RF, Pople JA (1970) Self-consistent molecular orbital methods. IV. Use of the Gaussian expansion of slater-type orbitals. Extension to second-row molecules. J Chem Phys 51:2769-2773 10.1063/1.1673374
    • (1970) J. Chem. Phys. , vol.51 , pp. 2769-2773
    • Hehre, W.J.1    Ditchfield, R.2    Stewart, R.F.3    Pople, J.A.4
  • 22
    • 0000916664 scopus 로고    scopus 로고
    • Multipole analysis of the electron density in topaz using X-ray diffraction data
    • 10.1107/S0108768198004108
    • Ivanov YuV, Belokoneva EL, Protas J, Hansen NK, Tsirelson VG (1998) Multipole analysis of the electron density in topaz using X-ray diffraction data. Acta Cryst B 54:774-781 10.1107/S0108768198004108
    • (1998) Acta Cryst. B , vol.54 , pp. 774-781
    • Ivanov, Yu.V.1    Belokoneva, E.L.2    Protas, J.3    Hansen, N.K.4    Tsirelson, V.G.5
  • 23
    • 84977292977 scopus 로고
    • Hexamethylenetetramine: Extinction and thermal vibrations from neutron diffraction at six temperatures
    • 10.1107/S0108767394013711
    • Kampermann SP, Sabine TM, Craven BM, McMullan RK (1995) Hexamethylenetetramine: Extinction and thermal vibrations from neutron diffraction at six temperatures. Acta Crystallogr A 51:489-497 10.1107/ S0108767394013711
    • (1995) Acta Crystallogr. A , vol.51 , pp. 489-497
    • Kampermann, S.P.1    Sabine, T.M.2    Craven, B.M.3    McMullan, R.K.4
  • 25
    • 0003201828 scopus 로고
    • Contracted Gaussian basis sets for sodium through to argon
    • 10.1016/0166-1280(94)80045-6
    • Koga T, Saito M, Hoffmeyer RE, Thakkar AJ (1994) Contracted Gaussian basis sets for sodium through to argon. J Mol Struct (Theochem) 306:249-260 10.1016/0166-1280(94)80045-6
    • (1994) J. Mol. Struct. (Theochem.) , vol.306 , pp. 249-260
    • Koga, T.1    Saito, M.2    Hoffmeyer, R.E.3    Thakkar, A.J.4
  • 26
    • 0001369760 scopus 로고
    • High-pressure structural study of diopside
    • Levien L, Prewitt CT (1981) High-pressure structural study of diopside. Am Mineral 66:315-323
    • (1981) Am. Mineral , vol.66 , pp. 315-323
    • Levien, L.1    Prewitt, C.T.2
  • 28
    • 0344663919 scopus 로고    scopus 로고
    • Topological analysis of the electron density of the clinopyroxene structure by the maximum entropy method: An exploratory study
    • 10.1127/0935-1221/2003/0015-0903
    • Merli M, Cámara F (2003) Topological analysis of the electron density of the clinopyroxene structure by the maximum entropy method: An exploratory study. Eur J Mineral 15:903-911 10.1127/0935-1221/2003/ 0015-0903
    • (2003) Eur. J. Mineral , vol.15 , pp. 903-911
    • Merli, M.1    Cámara, F.2
  • 29
    • 16344378430 scopus 로고    scopus 로고
    • Structural stability of silica at high pressures and temperatures
    • Oganov AR, Gillan MJ, Price GD (2005) Structural stability of silica at high pressures and temperatures. Phys Rev B71:064104-1-064104-7
    • (2005) Phys. Rev. , vol.B71
    • Oganov, A.R.1    Gillan, M.J.2    Price, G.D.3
  • 30
    • 0000464928 scopus 로고
    • Molecular orbital theory of the properties of inorganic and organometallic compounds. I. STO-NG basis sets fir third-row main-group elements
    • 10.1021/ic50210a005
    • Pietro WJ, Levi BA, Hehre WJ, Stewart RF (1980) Molecular orbital theory of the properties of inorganic and organometallic compounds. I. STO-NG basis sets fir third-row main-group elements. Inorg Chem 19:2225-2229 10.1021/ic50210a005
    • (1980) Inorg. Chem. , vol.19 , pp. 2225-2229
    • Pietro, W.J.1    Levi, B.A.2    Hehre, W.J.3    Stewart, R.F.4
  • 31
    • 0030463835 scopus 로고    scopus 로고
    • Lattice-dynamical evaluation of the atomic displacement parameters of minerals and its implications: The example of diopside
    • Pilati T, Demartin F, Gramaccioli CM (1996) Lattice-dynamical evaluation of the atomic displacement parameters of minerals and its implications: the example of diopside. Am Mineral 81:811-821
    • (1996) Am. Mineral , vol.81 , pp. 811-821
    • Pilati, T.1    Demartin, F.2    Gramaccioli, C.M.3
  • 33
    • 0034125351 scopus 로고    scopus 로고
    • A single-crystal neutron-diffraction investigation of diopside at 10 K
    • Prencipe M, Tribaudino M, Pavese A, Hoser A, Reehuis M (2000) A single-crystal neutron-diffraction investigation of diopside at 10 K. Can Mineral 38:183-189
    • (2000) Can. Mineral , vol.38 , pp. 183-189
    • Prencipe, M.1    Tribaudino, M.2    Pavese, A.3    Hoser, A.4    Reehuis, M.5
  • 34
    • 0000049222 scopus 로고
    • Residual electron density at the M2 site in C2/c clinopyroxenes: Relationships with bulk chemistry and sub-solidus evolution
    • 10.1007/BF00308286
    • Rossi G, Oberti R, Dal Negro A, Molin GM, Mellini M (1987) Residual electron density at the M2 site in C2/c clinopyroxenes: Relationships with bulk chemistry and sub-solidus evolution. Phys Chem Mineral 14:514-520 10.1007/BF00308286
    • (1987) Phys. Chem. Mineral , vol.14 , pp. 514-520
    • Rossi, G.1    Oberti, R.2    Dal Negro, A.3    Molin, G.M.4    Mellini, M.5
  • 35
    • 0006158190 scopus 로고
    • The flow of radiation in a real crystal
    • Kluwer, Dordrecht
    • Sabine TM (1992) The flow of radiation in a real crystal. International tables for crystallography, vol C. Kluwer, Dordrecht, pp 530-536
    • (1992) International Tables for Crystallography , vol.100 , pp. 530-536
    • Sabine, T.M.1
  • 36
    • 0019237436 scopus 로고
    • On the estimation of atomic charges by the X-ray method for some oxides and silicates
    • 10.1107/S0567739480001908
    • Sasaki S, Fujino K, Takéuchi Y, Sadanaga R (1980) On the estimation of atomic charges by the X-ray method for some oxides and silicates. Acta Cryst A 36:904-915 10.1107/S0567739480001908
    • (1980) Acta Cryst. A , vol.36 , pp. 904-915
    • Sasaki, S.1    Fujino, K.2    Takéuchi, Y.3    Sadanaga, R.4
  • 38
    • 84944817198 scopus 로고
    • Electron population analysis with rigid pseudoatoms
    • 10.1107/S056773947600123X
    • Stewart RF (1976) Electron population analysis with rigid pseudoatoms. Acta Crystallogr A 32:565-574 10.1107/S056773947600123X
    • (1976) Acta Crystallogr. A , vol.32 , pp. 565-574
    • Stewart, R.F.1
  • 42
    • 0030670467 scopus 로고    scopus 로고
    • Single-crystal compression and crystal structure of clinopyroxene up to 10 Gpa
    • Zhang L, Ahsbahs H, Hafner SS, Kutoglu A (1997) Single-crystal compression and crystal structure of clinopyroxene up to 10 Gpa. Am Mineral 82:245-258
    • (1997) Am. Mineral , vol.82 , pp. 245-258
    • Zhang, L.1    Ahsbahs, H.2    Hafner, S.S.3    Kutoglu, A.4
  • 43
    • 0036570205 scopus 로고    scopus 로고
    • Characterizing the oxygen-oxygen interaction in the dinitramide anion
    • 10.1021/ja0257570
    • Zhurova EA, Tsirelson VG, Stash AI, Pinkerton AA (2002) Characterizing the oxygen-oxygen interaction in the dinitramide anion. J Am Chem Soc 124:4574-4575 10.1021/ja0257570
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 4574-4575
    • Zhurova, E.A.1    Tsirelson, V.G.2    Stash, A.I.3    Pinkerton, A.A.4


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