Computational confirmation of C5N2 observed in rare-gas matrices

被引：15

作者：

Tittle, J ^{[1
]}

Merkoziaj, D ^{[1
]}

Liu, RF ^{[1
]}

机构：

[1] E Tennessee State Univ, Dept Chem, Johnson City, TN 37614 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 305卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00412-1

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 structures and vibrations of several linear centrosymmetrical isomers of C5N2 were investigated by DFT. Tripler ((3)Sigma(g)(-)) and open-shell singlet ((1)Sigma(g)(-)) states of NCCCCCN were found to have the lowest energies. The calculated frequencies and isotope shifts are in excellent agreement with the experimental results of prominent vibrational bands observed in rare-gas matrices [Chem, Phys. 184 (1994) 233], thus confirming the conclusion that linear centrosymmetrical NCCCCCN was generated in rare-gas matrices. However, the calculated results are not in reasonable agreement with the observed frequencies of weaker bands, suggesting these weaker bands originate from something else. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：451 / 457

页数：7

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