NON-EMPIRICAL QUANTUM CHEMICAL STUDY OF THE SITING AND PAIRING OF ALUMINUM IN THE MFI FRAMEWORK

被引：170

作者：

DEROUANE, EG

FRIPIAT, JG

机构：

来源：

ZEOLITES | 1985年 / 5卷 / 03期

关键词：

D O I：

10.1016/0144-2449(85)90025-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：165 / 172

页数：8

共 19 条

[1] HARTREE-FOCK THEORY FOR NEGATIVE-IONS [J].

AHLRICHS, R .

CHEMICAL PHYSICS LETTERS, 1975, 34 (03) :570-574

[2] QUANTUM CHEMICAL STUDY OF THE PHYSICAL CHARACTERISTICS OF HZSM-5 ZEOLITES AND COMPARISON WITH FAUJASITES [J].

BERAN, S .

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-WIESBADEN, 1983, 137 (01) :89-97

[3] QUANTUM CHEMICAL STUDY OF LI-FAUJASITES, NA-FAUJASITES AND K-FAUJASITES [J].

BERAN, S .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1982, 43 (03) :221-225

[4] QUANTUM CHEMICAL STUDY OF THE ELECTRONIC-STRUCTURE OF NA-X AND NA-Y ZEOLITES [J].

BERAN, S ;

DUBSKY, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (19) :2538-2544

[5] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[6]

DEROUANE EG, 1983, 6TH P INT ZEOL C REN

[7]

DEROUANE EG, UNPUB

[8] NON-EMPIRICAL QUANTUM-MECHANICAL CALCULATIONS ON PENTASIL-TYPE ZEOLITES [J].

FRIPIAT, JG ;

BERGERANDRE, F ;

ANDRE, JM ;

DEROUANE, EG .

ZEOLITES, 1983, 3 (04) :306-310

[9]

Hass E. C., 1982, J MOL STRUC-THEOCHEM, V87, P261

[10]

HASS EC, 1981, J MOL STRUCT, V76, P389

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