SCF-LCGO CALCULATIONS OF THE NONRIGID STRUCTURE OF DIOXONIUM ION - A BASIS FOR A STRUCTURAL-ANALYSIS OF H5O2+ IN CRYSTALS

被引：16

作者：

POTIER, A ^{[1
]}

LECLERCQ, JM ^{[1
]}

ALLAVENA, M ^{[1
]}

机构：

[1] CTR MECAN ONDULATOIRE APPL,F-75940 PARIS 19,FRANCE

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1984年 / 88卷 / 06期

关键词：

D O I：

10.1021/j150650a019

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：1125 / 1130

页数：6

共 47 条

[1] THEORETICAL INVESTIGATIONS ON SOLVATION PROCESS .3. STO-DOUBLE-ZETA SCF CALCULATIONS ON HYDRATED PROTON H5O+/2 [J].

ALAGONA, G ;

CIMIRAGLIA, R ;

LAMANNA, U .

THEORETICA CHIMICA ACTA, 1973, 29 (01) :93-96

[2] CONFORMATIONAL STUDY OF H3O+ ION BY AN MO-SCF AB-INITIO CALCULATION [J].

ALLAVENA, M ;

LECLECH, E .

JOURNAL OF MOLECULAR STRUCTURE, 1974, 22 (02) :265-272

[3] HYDROGEN-BOND STUDIES .66. AB-INITIO STUDIES OF CONFORMATION OF OXONIUM ION IN SOLIDS [J].

ALMLOF, J ;

WAHLGREN, U .

THEORETICA CHIMICA ACTA, 1973, 28 (02) :161-168

[4]

ANDERSEN EK, EXPT STUDIER STRUKTU

[5] H5O+2 ION IN HYDROGEN BROMIDE DIHYDRATE [J].

ATTIG, R ;

WILLIAMS, JM .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1976, 15 (08) :491-492

[6] CUBIC FORCE-CONSTANTS OF THE FHOH2 AND FHO(CH3)2 HYDROGEN-BONDED COMPLEXES - ANALYSIS OF COMPUTED ABINITIO SCF-VALUES [J].

BOUTEILLER, Y ;

ALLAVENA, M ;

LECLERCQ, JM .

CHEMICAL PHYSICS LETTERS, 1980, 69 (03) :521-524

[7] THEORETICAL ELECTRONIC PLUS VIBRATIONAL INVESTIGATION OF SOME HYDROGEN-BONDED COMPLEXES .1. STRETCHING CUBIC AND QUARTIC FORCE-CONSTANTS OF FH...OH2 [J].

BOUTEILLER, Y ;

ALLAVENA, M ;

LECLERCQ, JM .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (06) :2851-2857

[8] AB-INITIO CALCULATION OF VIBRATIONAL FORCE-FIELD OF WATER DIMER [J].

CURTISS, LA ;

POPLE, JA .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1975, 55 (1-3) :1-14

[9] HYDROGEN-BOND STUDIES .106. CRYSTAL-STRUCTURE OF 2CF3SO3H.H2O [J].

DELAPLANE, RG ;

LUNDGREN, JO ;

OLOVSSON, I .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1975, 31 (SEP15) :2208-2213

[10] AB-INITIO LCAO-MO-SCF STUDY OF REACTION PATHS FOR PROTON-TRANSFER IN AMMONIUM AQUEOUS-SOLUTION [J].

DELPUECH, JJ ;

SERRATRICE, G ;

STRICH, A ;

VEILLARD, A .

MOLECULAR PHYSICS, 1975, 29 (03) :849-871

← 1 2 3 4 5 →