Ab initio and experimental structures of CH3NC

被引：69

作者：

Margulès, L

Demaison, J

Rudolph, HD

机构：

[1] Univ Lille 1, UMR CNRS 8523, Lab Phys Lasers Atom & Mol, Ctr Etud & Rech Lasers & Applicat, F-59655 Villeneuve Dascq, France

[2] Univ Cologne, Inst Phys 1, D-50937 Cologne, Germany

[3] Univ Ulm, Dept Chem, D-89069 Ulm, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2001年 / 599卷 / 1-3期

关键词：

structure; ab initio; CH3NC;

D O I：

10.1016/S0022-2860(01)00834-1

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：

The equilibrium structure of CH3NC has been determined using high-level ab initio, calculations and various experimental structures. The different methods are critically compared. The variation of the C-H bond length upon deuteration is discussed. It is concluded that the best equilibrium structure is: r(e)(C-H) = 1.086 Angstrom, r(e)(C-N) = 1.422 Angstrom, r(e)(NdropC) = 1. 169 Angstrom, and angle(e)(HCN) = 109.47degrees. The accuracy of the bond lengths is likely to be as good as 0.001 Angstrom. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：23 / 30

页数：8

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