A THEORETICAL INVESTIGATION OF THE PROPARGYL RADICAL AND ITS CATION

被引：49
作者：
BOTSCHWINA, P
OSWALD, R
FLUGGE, J
HORN, M
机构：
[1] Institut für Physikalische Chemie, Universitat Göttingen, Tammannstraße 6
来源：
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 1995年 / 188卷
关键词：
AB INITIO; PROPARGYL RADICAL; EQUILIBRIUM STRUCTURE; VIBRATIONAL FREQUENCIES; IONIZATION ENERGY;
D O I：
10.1524/zpch.1995.188.Part_1_2.029
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：
Large-scale ab initio calculations have been carried out for the propargyl radical (H2C3H) and its cation. Both have rather similar planar equilibrium geometries so that the first band of the photoelectron spectrum is expected to show little structure. Our calculations confirm the assignment of matrix absorptions at 686.5 and 483.5 cm(-1) to the CH2 wagging and out-of-plane CCH bending vibrations, respectively. A strong band at 621 cm(-1) is predicted for the in-plane CCH bending vibration. The equilibrium dipole moment of H2C3H is calculated to be small; we recommend \mu(e)\ = 0.14 D. The calculated adiabatic ionization potential of 8.65 eV is in excellent agreement with the recent experimental value of 8.67+/-0.02 eV.
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页码：29 / 43
页数：15
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