A BERNSTEIN-MCKEAN-DUNCAN PLOT AND THE EQUILIBRIUM GEOMETRY OF MONOFLOUROACETYLENE

被引：17

作者：

BOTSCHWINA, P

SEEGER, S

机构：

[1] Institut für Physikalische Chemie der Universität Göttingen, D-37077 Göttingen

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1994年 / 320卷

关键词：

D O I：

10.1016/0022-2860(93)08018-Y

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 current status of the determination of the equilibrium structure of monofluoroacetylene (HCCF) is critically discussed. New large CCSD(T) calculations for FCN and a ''Bernstein-McKean Duncan'' plot (nu(CH) vs. r(e)) give further support to our previous recommended equilibrium geometry: r(e) (CH) = 1.0591(5) angstrom, R1e (CC) = 1.1961(2) angstrom and R2e (CF) = 1.2765(2) angstrom.

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页码：243 / 247

页数：5

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