The structures of c-C4F8 and c-C4F8- and the adiabatic electron affinity of c-C4F8

被引：12

作者：

Gallup, GA ^{[1
]}

机构：

[1] Univ Nebraska, Dept Phys & Astron, Lincoln, NE 68588 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.09.147

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：

Calculations at the 6311G(dps) level have been used to elucidate the structures of octafluorocyclobutane c-C4F8 and its negative ion c-C4F8-. With no empirical adjustments, we obtain 0.640 eV for the adiabatic electron affinity of c-C4F8. This may be compared with an experimental value of 0.63 +/- 0.05 eV from the FALP method. c-C4F8 has unusual features in that there is an increase in symmetry, D-2d to D-4h, in going from the neutral molecule to the negative ion, and the singly occupied molecular orbital in the ion has an unexpected nodal structure. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：206 / 209

页数：4

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