HIGH-QUALITY AB-INITIO GAUSSIAN ORBITAL CALCULATIONS ON SOME PI-ELECTRON RADICALS AND IONS

被引：23

作者：

HINCHLIFFE, A ^{[1
]}

机构：

[1] UNIV MANCHESTER 1,INST SCI & TECHNOL,CHEM DEPT,MANCHESTER M60 1QD,ENGLAND

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1975年 / 27卷 / 02期

关键词：

D O I：

10.1016/0022-2860(75)87041-4

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：329 / 334

页数：6

共 12 条

[1]

AMOS AT, 1965, J CHEM PHYS, V42, P3670

[2] PREPARATION AND PROPERTIES OF H2S NEGATIVE ION [J].

BENNETT, JE ;

MILE, B ;

THOMAS, A .

CHEMICAL COMMUNICATIONS, 1966, (07) :182-&

[3] PARAMAGNETIC DEFECTS IN IRRADIATED NH4CLO4 [J].

COLE, T .

JOURNAL OF CHEMICAL PHYSICS, 1961, 35 (04) :1169-&

[4] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[5]

DUNNING TH, 1971, J CHEM PHYS, V55, P3985

[6] ISOTROPIC ESR SPECTRA OF FLUORINE-CONTAINING RADICALS IN SF6 MATRICES [J].

FESSENDEN, RW ;

SCHULER, RH .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (05) :1845-+

[7] ELEKTRONENSPIN-RESONANZ IN ALKALIHALOGENID-KRISTALLEN MIT SCHWEFEL- UND SELENZUSATZEN [J].

HAUSMANN, A .

ZEITSCHRIFT FUR PHYSIK, 1966, 192 (03) :313-&

[8] AB-INITIO MOLECULAR-ORBITAL CALCULATIONS FOR BUTADIENE AND ITS IONS [J].

HINCHLIFFE, A .

JOURNAL OF MOLECULAR STRUCTURE, 1971, 10 (03) :379-+

[9] SPIN DENSITY MATRICES FOR PARAMAGNETIC MOLECULES [J].

MCCONNELL, HM .

JOURNAL OF CHEMICAL PHYSICS, 1958, 28 (06) :1188-1192

[10]

SYMONS MCR, 1967, CHEM COMMUN, P758

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