COMPARATIVE-STUDY OF THE STRUCTURES AND ENERGIES OF THE SIX3, GEX3 AND SNX3 SERIES OF RADICALS (X = H, F, CL)

被引：13

作者：

MOC, J

RUDZINSKI, JM

RATAJCZAK, H

机构：

[1] WROCLAW UNIV, INST CHEM, F JOLIOT CURIE 14, PL-50383 WROCLAW, POLAND

[2] INST MOLEC SCI, OKAZAKI, AICHI 444, JAPAN

[3] FUJITSU KYUSHU SYST ENGN, HAKATA KU, FUKUOKA 812, JAPAN

[4] POLISH ACAD SCI, INST LOW TEMP & STRUCT RES, PL-50950 WROCLAW, POLAND

来源：

CHEMICAL PHYSICS | 1992年 / 159卷 / 02期

关键词：

D O I：

10.1016/0301-0104(92)80070-C

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：

A comparative all-electron ab initio study for the structures and energies of the silicon-, germanium-, and tin-centered radicals of formulas SiX3, GeX3 and SnX3 (X = H, F, Cl) has been presented. I particular, changes in both the degree of non-planarity and barriers of inversion (vertex or edge) within the title series have been discussed. A comparison of the predictions by the UHF and ROHF methods has been made.

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页码：197 / 210

页数：14

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