Rotational spectrum and hydrogen bonding of the H2O-HO radical complex

被引：77

作者：

Ohshima, Y ^{[1
]}

Sato, K

Sumiyoshi, Y

Endo, Y

机构：

[1] Inst Mol Sci, Okazaki, Aichi 4448585, Japan

[2] Univ Tokyo, Grad Sch Arts & Sci, Dept Pure & Appl Sci, Tokyo 1538902, Japan

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 04期

关键词：

D O I：

10.1021/ja0442973

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The first spectroscopic identification of the H2O-HO radical complex in the gas phase has been conducted by utilizing pulsed-discharge nozzle Fourier transform microwave spectroscopy. R-branch transitions in the Ka = 0 manifold appeared as in Hund's case (b), but extraordinarily large spin doubling implies a strong spin-orbit coupling between the electronic ground and low-lying excited states that correlate to the degenerate 2Π state in free OH. The geometry of the complex is of C2v symmetry as a zero-point vibrational average, in which the OH radical acts as a proton donor to water. Precisely determined hyperfine coupling constants associated with hydrogen nuclei indicate a substantial rearrangement in unpaired electron distribution: there exists small but nonzero spin density on the H atoms in water. Copyright © 2005 American Chemical Society.

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页码：1108 / 1109

页数：2

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