ABINITIO STUDIES ON ONH3, ONF3 AND OCF-3, USING POLARIZATION FUNCTIONS AND CONFIGURATION-INTERACTION METHODS

被引：35

作者：

GREIN, F

LAWLOR, LJ

机构：

来源：

THEORETICA CHIMICA ACTA | 1983年 / 63卷 / 02期

关键词：

D O I：

10.1007/BF00548018

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：161 / 175

页数：15

共 30 条

[1] A theoretical and experimental study of the electronic structure of PF3O and the ligand properties of PF3 [J].

Bassett, P. J. ;

Lloyd, D. R. ;

Hillier, I. H. ;

Saunders, Y. R. .

CHEMICAL PHYSICS LETTERS, 1970, 6 (04) :253-254

[2] INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58

[3] ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228

[4] APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES [J].

BUENKER, RJ ;

PEYERIMHOFF, SD ;

BUTSCHER, W .

MOLECULAR PHYSICS, 1978, 35 (03) :771-791

[5] MOLECULAR + CRYSTAL STRUCTURE OF TRIMETHYLAMINE OXIDE (CH3)3NO [J].

CARON, A ;

PALENIK, GJ ;

DONOHUE, J ;

GOLDISH, E .

ACTA CRYSTALLOGRAPHICA, 1964, 17 (02) :102-&

[6] CF3O- ANION - VIBRATIONAL-SPECTRUM OF AN UNUSUAL CF3 COMPOUND [J].

CHRISTE, KO ;

CURTIS, EC ;

SCHACK, CJ .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1975, 31 (08) :1035-1038

[7] SYNTHESIS AND CHARACTERIZATION OF NF4BIF6 AND SOME PROPERTIES OF NF4SBF6 [J].

CHRISTE, KO ;

WILSON, RD ;

SCHACK, CJ .

INORGANIC CHEMISTRY, 1977, 16 (04) :937-940

[8] D ELECTRONS AND MOLECULAR BONDING [J].

COULSON, CA .

NATURE, 1969, 221 (5186) :1106-&

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[10] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

← 1 2 3 →