Theoretical study of AlC3:: linear or cyclic ground state?

被引：31

作者：

Barrientos, C ^{[1
]}

Redondo, P ^{[1
]}

Largo, A ^{[1
]}

机构：

[1] Univ Valladolid, Fac Ciencias, Dept Quim Fis, E-47005 Valladolid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00265-7

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 theoretical study of the AlC3 species has been carried out. There are three species that lie quite close in energy: a rhombic four-membered ring, 1((2)A(1)), a T-shape structure, 2(B-2(2)), and a linear species, 3((II)-I-2). The linear isomer is predicted to be lower in energy, but 1((2)A(1)) lies only about 1-2 kcal mol(-1) higher. In any case, it seems that both isomers could be accesible to experimental detection. Our conclusion is in contrast with a previous theoretical study on this system that predicted a quartet state as the global minimum. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：481 / 486

页数：6

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