Theoretical study of the structures and stabilities of NaC3 isomers

被引：18

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 | 2001年 / 343卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(01)00744-8

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 NaC3 species has been carried out. There are three species lying quite close in energy: a linear isomer, 1d((2)Pi), a rhombic four-membered ring, 2d((2)A(1)), and a T-shape species, 3d((2)A(2)). The linear isomer seems to be the best candidate for the global minimum, although 2d and 3d are predicted to lie only 1.5 and 1.7 kcal/mol, respectively, higher in energy at the most reliable level of theory. Therefore these two species could also be accessible to experimental detection. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：563 / 570

页数：8

共 35 条

[1] GEOMETRICAL STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE ENERGETICALLY LOW-LYING ISOMERS OF SIC3 [J].