MOLECULAR-STRUCTURE OF ORTHOSILICIC ACID, SILANOL, AND H3SIOH.ALH3 COMPLEX - MODELS OF SURFACE HYDROXYLS IN SILICA AND ZEOLITES

被引:119
作者
SAUER, J
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D O I
10.1021/j100293a021
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 ;
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页码:2315 / 2319
页数:5
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共 36 条
[1]   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-&
[2]   ABINITIO STUDY OF THE STRUCTURES AND VIBRATIONAL-SPECTRA OF THE HUCKEL 4N HETEROCYCLES AZIRENE, OXIRENE, AND THIIRENE [J].
CARSKY, P ;
HESS, BA ;
SCHAAD, LJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (03) :396-402
[3]   CONVERSION OF METHANOL AND OTHER O-COMPOUNDS TO HYDROCARBONS OVER ZEOLITE CATALYSTS [J].
CHANG, CD ;
SILVESTRI, AJ .
JOURNAL OF CATALYSIS, 1977, 47 (02) :249-259
[4]   EFFECT OF ELECTRON CORRELATION ON THEORETICAL EQUILIBRIUM GEOMETRIES .2. COMPARISON OF THIRD-ORDER PERTURBATION AND CONFIGURATION-INTERACTION RESULTS WITH EXPERIMENT [J].
DEFREES, DJ ;
RAGHAVACHARI, K ;
SCHLEGEL, HB ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (21) :5576-5580
[5]  
DUPUIS M, 1980, NAT RESOUR COMPUT CH, V1
[6]   BOND ANGLES IN DISILOXANE - A PSEUDOPOTENTIAL ELECTRONIC-STRUCTURE STUDY [J].
ERNST, CA ;
ALLRED, AL ;
RATNER, MA ;
NEWTON, MD ;
GIBBS, GV ;
MOSKOWITZ, JW ;
TOPIOL, S .
CHEMICAL PHYSICS LETTERS, 1981, 81 (03) :424-429
[7]  
ERNST H, IN PRESS Z PHYS CHEM
[8]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].
FRANCL, MM ;
PIETRO, WJ ;
HEHRE, WJ ;
BINKLEY, JS ;
GORDON, MS ;
DEFREES, DJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665
[9]  
GIBBS GV, 1982, AM MINERAL, V67, P421
[10]   THE ISOMERS OF SILACYCLOPROPANE [J].
GORDON, MS .
CHEMICAL PHYSICS LETTERS, 1980, 76 (01) :163-168