THEORETICAL-STUDY OF THE THERMOCHEMISTRY OF MOLECULES IN THE SI-N-H-F SYSTEM

被引：67

作者：

MELIUS, CF ^{[1
]}

HO, P ^{[1
]}

机构：

[1] SANDIA NATL LABS, DIV 1126, ALBUQUERQUE, NM 87185 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 03期

关键词：

D O I：

10.1021/j100156a070

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 self-consistent set of heats of formation for over 30 molecules in the Si-N-F system is obtained from a combination of ab initio electronic structure calculations and empirical corrections. The molecules studied include the H(n)SiNH(m) and F(n)SiNH(m) species, some of the H(n)Si(NH2)m, F(n)Si(NH2)m, and H(n)N(SiH3)m(SiF3)l species, and several transition states for the decomposition of silylamine.

引用

页码：1410 / 1419

页数：10

共 52 条

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