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.
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页码：481 / 486
页数：6
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