VIBRATIONAL ANALYSIS FOR SHORT CARBON CHAINS WITH ALTERNATING AND CUMULENIC STRUCTURE

被引:41
作者
KURTI, J
MAGYAR, C
BALAZS, A
RAJCZY, P
机构
[1] Department of Atomic Physics, R. Eötvös University, H-1088 Budapest
基金
匈牙利科学研究基金会;
关键词
D O I
10.1016/0379-6779(94)03082-H
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Calculations of the IR and Raman spectra of molecules containing linear carbon segments are reported. H-C-2n-H (n = 1,2,3,4,5) and H-2-C-2n-H-2 (n = 1,2,3,4,5) were choosen to model the alternating and the cumulenic structures, respectively. Geometry optimization and force constant calculation were done on the ab initio Hartree-Fock level using Dunning's double-C basis set with polarization. The frequencies were scaled by Pulay's method. IR- and Raman-intensities were obtained by calculating dipole- and polarizability derivatives, respectively.
引用
收藏
页码:1865 / 1866
页数:2
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