Metal dihydride (MH2) and dimer (M2H4) structures in solid argon, neon, and hydrogen (M = Ca, Sr, and Ba): Infrared spectra and theoretical calculations

Wang  XF; Andrews  L

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Metal dihydride (MH2) and dimer (M2H4) structures in solid argon, neon, and hydrogen (M = Ca, Sr, and Ba): Infrared spectra and theoretical calculations

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Laser-ablated Ca, Sr, and Ba atoms were co-deposited with H-2 in excess argon, neon, and hydrogen to form alkaline-earth metal hydrides. The metal dihydrides (CaH2, SrH2, and BaH2) were identified in solid argon, neon, and hydrogen. Increasing infrared intensity in the symmetric stretching mode and electronic structure calculations show that these dihydride molecules have decreasing obtuse valence angles, respectively. These MH2 molecules also form (H-2)(n)MH2 complexes. Further dimerization of metal dihydrides gave double-bridged HCaH2CaH with D-2h symmetry and triple-bridged HSrH3Sr and HBaH3Ba with C-3v symmetry, which are confirmed by D-2 and HD isotopic substitutions and quantum chemical calculations. Bonding in heavy alkaline metal hydrides is discussed.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第52期|11500-11510|共11页
作者
Wang XF; Andrews L;
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作者单位

Univ Virginia, Dept Chem, Charlottesville, VA 22901 USA;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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MATRIX-ISOLATION SPECTROSCOPY; ROTATION EMISSION-SPECTRUM; DENSITY-FUNCTIONAL THEORY; AB-INITIO; VIBRATIONAL FREQUENCIES; HYDRIDE MOLECULES; INDIUM HYDRIDES; ATOMS; CALCIUM; IDENTIFICATION;

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Metal dihydride (MH2) and dimer (M2H4) structures in solid argon, neon, and hydrogen (M = Ca, Sr, and Ba): Infrared spectra and theoretical calculations

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