ABINITIO CALCULATION OF INTER-ATOMIC FORCE-CONSTANTS IN H6SI2O7 AND THE BULK MODULUS OF ALPHA-QUARTZ AND ALPHA-CRISTOBALITE

被引：52

作者：

NEWTON, MD

OKEEFFE, M

GIBBS, GV

机构：

[1] ARIZONA STATE UNIV,DEPT CHEM,TEMPE,AZ 85281

[2] VIRGINIA POLYTECH INST & STATE UNIV,GEOL SCI,BLACKSBURG,VA 24061

来源：

PHYSICS AND CHEMISTRY OF MINERALS | 1980年 / 6卷 / 04期

关键词：

D O I：

10.1007/BF00307620

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

页码：305 / 312

页数：8

共 20 条

[11]

MEAGHER EP, 1972, ABSTR PROGR, V9, P1092

[12] ABINITIO CALCULATED GEOMETRIES AND CHARGE-DISTRIBUTIONS FOR H4SIO4 AND H6SI2O7 COMPARED WITH EXPERIMENTAL VALUES FOR SILICATES AND SILOXANES [J].

NEWTON, MD ;

GIBBS, GV .

PHYSICS AND CHEMISTRY OF MINERALS, 1980, 6 (03) :221-246

[13] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .5. AB-INITIO CALCULATION EQUILIBRIUM GEOMETRIES AND QUADRATIC FORCE CONSTANTS [J].

NEWTON, MD ;

LATHAN, WA ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (08) :4064-&

[14]

NEWTON MD, 1979, EOS, V60, P415

[15] ON SI-O-SI CONFIGURATIONS IN SILICATES [J].

OKEEFFE, M ;

HYDE, BG .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1978, 34 (JAN) :27-32

[16] CRISTOBALITES AND TOPOLOGICALLY-RELATED STRUCTURES [J].

OKEEFFE, M ;

HYDE, BG .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1976, 32 (NOV15) :2923-2936

[17] TEMPERATURE AND PRESSURE DERIVATIVES OF ISOTROPIC SOUND VELOCITIES OF ALPHA QUARTZ [J].

SOGA, N .

JOURNAL OF GEOPHYSICAL RESEARCH, 1968, 73 (02) :827-+

[18] LATTICE-DYNAMICS OF ALPHA-QUARTZ [J].

STRIEFLER, ME ;

BARSCH, GR .

PHYSICAL REVIEW B, 1975, 12 (10) :4553-4566

[19] USE OF MOLECULAR-ORBITAL CALCULATIONS ON MODEL SYSTEMS FOR PREDICTION OF BRIDGING-BOND-ANGLE VARIATIONS IN SILOXANES, SILICATES, SILICON NITRIDES AND SILICON SULFIDES [J].

TOSSELL, JA ;

GIBBS, GV .

ACTA CRYSTALLOGRAPHICA SECTION A, 1978, 34 (MAY) :463-472

[20] MOLECULAR-ORBITAL STUDIES OF GEOMETRIES AND SPECTRA OF MINERALS AND INORGANIC-COMPOUNDS [J].

TOSSELL, JA ;

GIBBS, GV .

PHYSICS AND CHEMISTRY OF MINERALS, 1977, 2 (1-2) :21-57

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