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Volumn 34, Issue 8, 2007, Pages 519-527

Experimental multipole-refined and theoretical charge density study of LiGaSi2O6 clinopyroxene at ambient conditions

Author keywords

Clinopyroxene; First principles calculations; Multipole refinement

Indexed keywords

CHARGE DENSITY; CHEMICAL BONDS; COORDINATION REACTIONS; DISCRETE FOURIER TRANSFORMS; ELECTRONIC DENSITY OF STATES;

EID: 34848898519     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-007-0167-5     Document Type: Article
Times cited : (6)

References (49)
  • 1
    • 0000644450 scopus 로고    scopus 로고
    • On the possibility of kinetic energy density evaluation from the experimental electron-density distribution
    • Abramov YuA (1997) On the possibility of kinetic energy density evaluation from the experimental electron-density distribution. Acta Crystallogr A 53:264-272
    • (1997) Acta Crystallogr A , vol.53 , pp. 264-272
    • Abramov, Yu.A.1
  • 2
    • 0024845170 scopus 로고
    • Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms
    • Allen LC (1989) Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms. J Am Chem Soc 111:9003-9014
    • (1989) J Am Chem Soc , vol.111 , pp. 9003-9014
    • Allen, L.C.1
  • 3
    • 36549095696 scopus 로고
    • The characterization of atomic interactions
    • Bader RFW, Essen H (1984) The characterization of atomic interactions. J Chem Phys 80(5):1943-1960
    • (1984) J Chem Phys , vol.80 , Issue.5 , pp. 1943-1960
    • Bader, R.F.W.1    Essen, H.2
  • 5
    • 0005355447 scopus 로고    scopus 로고
    • A bond path: A universal indicator of bonded interactions
    • Bader RFW (1998) A bond path: A universal indicator of bonded interactions. J Phys Chem 102A:7314-7323
    • (1998) J Phys Chem , vol.102 A , pp. 7314-7323
    • Bader, R.F.W.1
  • 6
    • 0000914758 scopus 로고
    • Extinction within the limit of validity of the Darwin transfer equations. I. General formalisms for primary and secondary extinction and their application to spherical crystals
    • Becker P, Coppens P (1974a) Extinction within the limit of validity of the Darwin transfer equations. I. General formalisms for primary and secondary extinction and their application to spherical crystals. Acta Crystallogr A 30:129-147
    • (1974) Acta Crystallogr A , vol.30 , pp. 129-147
    • Becker, P.1    Coppens, P.2
  • 8
    • 29544437133 scopus 로고    scopus 로고
    • Multipole-refined charge density study of diopside at ambient conditions
    • Bianchi R, Forni A, Oberti R (2005) Multipole-refined charge density study of diopside at ambient conditions. Phys Chem Miner 32:638-645 638-645
    • (2005) Phys Chem Miner , vol.32 , pp. 638-645
    • Bianchi, R.1    Forni, A.2    Oberti, R.3
  • 9
    • 13844308954 scopus 로고    scopus 로고
    • VALTOPO: A program for the determination of atomic and molecular properties from experimental electron densities
    • Bianchi R, Forni A (2005) VALTOPO: A program for the determination of atomic and molecular properties from experimental electron densities. J Appl Crystallogr 38:232-236
    • (2005) J Appl Crystallogr , vol.38 , pp. 232-236
    • Bianchi, R.1    Forni, A.2
  • 11
    • 0016267973 scopus 로고
    • Roothan-Hartree-Fock atomic wavefunctions
    • Clementi E, Roetti C (1974) Roothan-Hartree-Fock atomic wavefunctions. At Data Nucl Data Tables 14:177-478
    • (1974) At Data Nucl Data Tables , vol.14 , pp. 177-478
    • Clementi, E.1    Roetti, C.2
  • 12
    • 0000971523 scopus 로고
    • A description of the chemical-bond in terms of local properties of electron-density and energy
    • Cremer D, Kraka E (1984) A description of the chemical-bond in terms of local properties of electron-density and energy. Croat Chem Acta 57(6):1259-1281
    • (1984) Croat Chem Acta , vol.57 , Issue.6 , pp. 1259-1281
    • Cremer, D.1    Kraka, E.2
  • 13
    • 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
  • 14
    • 0036071946 scopus 로고    scopus 로고
    • A comparison of bond critical properties from procrystal and ab initio model representations of the electron density distributions of minerals
    • Downs RT, Gibbs GV, Boisen MB Jr, Rosso KM (2002) A comparison of bond critical properties from procrystal and ab initio model representations of the electron density distributions of minerals. Phys Chem Miner 29:369-385
    • (2002) Phys Chem Miner , vol.29 , pp. 369-385
    • Downs, R.T.1    Gibbs, G.V.2    Boisen Jr., M.B.3    Rosso, K.M.4
  • 15
    • 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
    • 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
    • (2002) J Chem Phys , vol.117 , pp. 5529-5542
    • Espinosa, E.1    Alkorta, I.2    Elguero, J.3    Molins, E.4
  • 18
    • 20144373889 scopus 로고    scopus 로고
    • Chemical bonding in crystals: New directions
    • Gatti C (2005) Chemical bonding in crystals: New directions. Z Kristallogr 220:399-457
    • (2005) Z Kristallogr , vol.220 , pp. 399-457
    • Gatti, C.1
  • 19
    • 1642303103 scopus 로고    scopus 로고
    • About the topological classification of the metal-metal bond
    • Gervasio G, Bianchi R, Marabello D (2004) About the topological classification of the metal-metal bond. Chem Phys Lett 387:481-484
    • (2004) Chem Phys Lett , vol.387 , pp. 481-484
    • Gervasio, G.1    Bianchi, R.2    Marabello, D.3
  • 20
    • 0344553333 scopus 로고    scopus 로고
    • An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite
    • 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
    • (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
    • 33644600668 scopus 로고    scopus 로고
    • Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities
    • Gibbs GV, Cox DF, Crawford TD, Rosso KM, Ross NL, Downs RT (2006a) Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities. J Chem Phys 124:084704
    • (2006) J Chem Phys , vol.124 , pp. 084704
    • Gibbs, G.V.1    Cox, D.F.2    Crawford, T.D.3    Rosso, K.M.4    Ross, N.L.5    Downs, R.T.6
  • 22
    • 33751331372 scopus 로고    scopus 로고
    • Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions
    • Gibbs GV, Spackman MA, Jayatilaka D, Rosso KM, Cox DF (2006b) Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions. J Phys Chem A 110:12259-12266
    • (2006) J Phys Chem A , vol.110 , pp. 12259-12266
    • Gibbs, G.V.1    Spackman, M.A.2    Jayatilaka, D.3    Rosso, K.M.4    Cox, D.F.5
  • 23
    • 33846044045 scopus 로고    scopus 로고
    • Si-O bonded interactions in silicate crystals and molecules: A comparison
    • Gibbs GV, Jayatilaka D, Spackman MA, Cox DF, Rosso KM (2006c) Si-O bonded interactions in silicate crystals and molecules: A comparison. J Chem Phys A 110:12678-12683
    • (2006) J Chem Phys A , vol.110 , pp. 12678-12683
    • Gibbs, G.V.1    Jayatilaka, D.2    Spackman, M.A.3    Cox, D.F.4    Rosso, K.M.5
  • 24
    • 36849104916 scopus 로고
    • Self-consistent molecular orbital methods. IV. Use of the Gaussian expansion of slater-type orbitals. Extension to second-row molecules
    • 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
    • (1970) J Chem Phys , vol.51 , pp. 2769-2773
    • Hehre, W.J.1    Ditchfield, R.2    Stewart, R.F.3    Pople, J.A.4
  • 25
    • 34848818218 scopus 로고
    • International Tables for Crystallography In: Wilson AJC (ed) Kluwer, Dordrecht
    • International Tables for Crystallography (1995) Interpretation of diffracted intensities. In: Wilson AJC (ed) vol C. Kluwer, Dordrecht
    • (1995) Interpretation of Diffracted Intensities , vol.C
  • 28
    • 0035354583 scopus 로고    scopus 로고
    • Chemical applications of X-ray charge-density analysis
    • Koritsanszky TS, Coppens P (2001) Chemical applications of X-ray charge-density analysis. Chem Rev 101:1583-1627
    • (2001) Chem Rev , vol.101 , pp. 1583-1627
    • Koritsanszky, T.S.1    Coppens, P.2
  • 29
    • 84942697491 scopus 로고
    • A method for location of the peaks in step-scan-measured Bragg reflections
    • Lehmann MS, Larsen FK (1974) A method for location of the peaks in step-scan-measured Bragg reflections. Acta Crystallogr A 30:580-584
    • (1974) Acta Crystallogr A , vol.30 , pp. 580-584
    • Lehmann, M.S.1    Larsen, F.K.2
  • 36
    • 34848860395 scopus 로고    scopus 로고
    • 6 clinopyroxene at low and high temperatures
    • In: Ohashi H (ed) Publishing Service Center, Tokyo, Maruzen ISBN 4-89630-094-7
    • 6 clinopyroxene at low and high temperatures. In: Ohashi H (ed) X-ray study on Si-O bonding. Publishing Service Center, Tokyo, Maruzen, pp 167-169 ISBN 4-89630-094-7
    • (2003) X-ray Study on Si-O Bonding , pp. 167-169
    • Ohashi, H.1
  • 37
    • 0028547416 scopus 로고
    • Ab initio study of high pressure phase transition in GaN
    • Pandey R, Jaffe JE, Harrison NM (1994) Ab initio study of high pressure phase transition in GaN. J Phys Chem Solids 55:1357-1361
    • (1994) J Phys Chem Solids , vol.55 , pp. 1357-1361
    • Pandey, R.1    Jaffe, J.E.2    Harrison, N.M.3
  • 39
    • 0000464928 scopus 로고
    • Molecular orbital theory of the properties of inorganic and organometallic compounds. I. STO-NG basis sets for third-row main-group elements
    • 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 for third-row main-group elements. Inorg Chem 19:2225-2229
    • (1980) Inorg Chem , vol.19 , pp. 2225-2229
    • Pietro, W.J.1    Levi, B.A.2    Hehre, W.J.3    Stewart, R.F.4
  • 43
    • 8744245184 scopus 로고    scopus 로고
    • 6 clinopyroxenes, Me = Cr, Ga, Fe, V, Sc and
    • 6 clinopyroxenes, Me = Cr, Ga, Fe, V, Sc and In. Z Kristallogr 219:585-605
    • (2004) Z Kristallogr , vol.219 , pp. 585-605
    • Redhammer, G.J.1    Roth, G.2
  • 44
    • 0019237436 scopus 로고
    • On the estimation of atomic charges by the X-ray method for some oxides and silicates
    • 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 Crystallogr A 36:904-915
    • (1980) Acta Crystallogr A , vol.36 , pp. 904-915
    • Sasaki, S.1    Fujino, K.2    Takéuchi, Y.3    Sadanaga, R.4
  • 48
    • 0001357226 scopus 로고
    • Geometrical possibilities for amphiboles structures: Model biopyriboles
    • Thompson JB Jr (1970) Geometrical possibilities for amphiboles structures: Model biopyriboles. Am Mineral 55:292-293
    • (1970) Am Mineral , vol.55 , pp. 292-293
    • Thompson Jr., J.B.1


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