THE SILICON CARBON SYMMETRICAL STRETCHING FUNDAMENTAL NU OF SI2C - NONINTUITIVE THEORETICAL BEHAVIOR

被引：25

作者：

BOLTON, EE

DELEEUW, BJ

FOWLER, JE

GREV, RS

SCHAEFER, HF

机构：

[1] Center for Computational Quantum Chemistry, University of Georgia, Athens

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 08期

关键词：

D O I：

10.1063/1.463766

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：

There are two experimental values for nu1(Si2C), namely 658 and 839 cm-1. Previous theoretical studies suggest a third value slightly below 800 cm-1. Here, elaborate theoretical studies using very large basis sets confirm that the nu1=839 cm-1 experiment of Presilla-Marquez and Graham is correct. The contributions of both higher order correlation effects (as gauged by coupled cluster methods) and f functions are contrary to previous experience.

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页码：5586 / 5591

页数：6

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