AB-INITIO HARTREE-FOCK MODELING OF ZEOLITES - APPLICATION TO SILICO-CHABAZITE

被引：35

作者：

APRA, E ^{[1
]}

DOVESI, R ^{[1
]}

FREYRIAFAVA, C ^{[1
]}

PISANI, C ^{[1
]}

ROETTI, C ^{[1
]}

SAUNDERS, VR ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 1993年 / 1卷 / 03期

关键词：

D O I：

10.1088/0965-0393/1/3/004

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An ab initio periodic Hartree-Fock study of silico-chabazite is presented. Complete geometry optimization has been performed using both a minimal STO-3G and an extended (split-valence plus polarization functions) basis set; the results are similar to those obtained with a semi-classical approach based on a model potential. The more sophisticated basis set has been adopted for characterizing the ground-state wave-function. The electrostatic potential within the main cavity is calculated and analyzed.

引用

页码：297 / 306

页数：10

共 31 条

[1] QUANTUM-CHEMICAL MODEL-CALCULATIONS ON THE ACIDIC SITE OF ZEOLITES INCLUDING MADELUNG-POTENTIAL EFFECTS
ALLAVENA, M
SEITI, K
KASSAB, E
FERENCZY, G
ANGYAN, JG
[J]. CHEMICAL PHYSICS LETTERS, 1990, 168 (05) : 461 - 467
[2] PSEUDOPOTENTIAL HARTREE-FOCK STUDY OF 17 III-V-SEMICONDUCTORS AND IV-IV-SEMICONDUCTORS
CAUSA, M
DOVESI, R
ROETTI, C
[J]. PHYSICAL REVIEW B, 1991, 43 (14): : 11937 - 11943
[3] CORRELATION CORRECTION TO THE HARTREE-FOCK TOTAL ENERGY OF SOLIDS
CAUSA, M
DOVESI, R
PISANI, C
COLLE, R
FORTUNELLI, A
[J]. PHYSICAL REVIEW B, 1987, 36 (02): : 891 - 897
[4] LATTICE-DYNAMICS OF ZEOLITIC SILICA POLYMORPHS
DEMAN, AJM
VANBEEST, BWH
LESLIE, M
VANSANTEN, RA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (06) : 2524 - 2534
[5] DEMAN AJM, 1992, COMMUNICATION
[6] THE ELECTRONIC-STRUCTURE OF ALPHA-QUARTZ - A PERIODIC HARTREE-FOCK CALCULATION
DOVESI, R
PISANI, C
ROETTI, C
SILVI, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (12) : 6967 - 6971
[7] DOVESI R, 1992, CRYSTALL 92 USERS MA
[8] THEORETICAL METHOD TO DETERMINE ATOMIC PSEUDOPOTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS OF MOLECULES AND SOLIDS
DURAND, P
BARTHELAT, JC
[J]. THEORETICA CHIMICA ACTA, 1975, 38 (04): : 283 - 302
[9] GIES H, 1992, COMMUNICATION
[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .22. SMALL SPLIT-VALENCE BASIS-SETS FOR 2ND-ROW ELEMENTS
GORDON, MS
BINKLEY, JS
POPLE, JA
PIETRO, WJ
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (10) : 2797 - 2803

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