NON-EMPIRICAL QUANTUM-MECHANICAL CALCULATIONS ON PENTASIL-TYPE ZEOLITES

被引：110

作者：

FRIPIAT, JG

BERGERANDRE, F

ANDRE, JM

DEROUANE, EG

机构：

来源：

ZEOLITES | 1983年 / 3卷 / 04期

关键词：

D O I：

10.1016/0144-2449(83)90174-4

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：306 / 310

页数：5

共 20 条

[1] QUANTUM CHEMICAL STUDY OF THE PHYSICAL CHARACTERISTICS OF THE HYDROXY-GROUPS OF ZEOLITES .3. [J].

BERAN, S ;

DUBSKY, J ;

BOSACEK, V ;

JIRU, P .

REACTION KINETICS AND CATALYSIS LETTERS, 1980, 13 (02) :151-154

[2]

BERAN S, 1979, J PHYS CHEM-US, V83, P19

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .17. GEOMETRIES AND BINDING-ENERGIES OF 2ND-ROW MOLECULES - COMPARISON OF 3 BASIS SETS [J].

COLLINS, JB ;

SCHLEYER, PV ;

BINKLEY, JS ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (12) :5142-5151

[5]

DEROUANE EG, UNPUB

[6]

DUBSKY J, 1979, 4TH P INT S HET CAT, V2, P421

[7]

GORDON MS, UNPUB J AM CHEM SOC

[8] QUANTUM CHEMICAL STUDY OF CATALYTIC ISOMERIZATION OF OLEFINS .1. ALLYLIC INTERMEDIATE IN PRESENCE OF A BASE [J].

GRABOWSKI, W ;

MISONO, M ;

YONEDA, Y .

JOURNAL OF CATALYSIS, 1977, 47 (01) :55-61

[9]

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

[10]

HASS EC, 1982, J MOL STRUC-THEOCHEM, V87, P261

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