Structures of water-CO2 and methanol-CO2 cluster ions : [H2O•(CO2)n]+ and [CH3OH•(CO2)n]+ (n=1–7)
作者： Yoshiya Inokuchi , Yusuke Kobayashi , Azusa Muraoka , Takashi Nagata , Takayuki Ebata
DOI: 10.1063/1.3116144
关键词:
摘要: Infrared photodissociation (IRPD) spectra of [H(2)O x (CO(2))(n)](+) and [CH(3)OH (n=1-7) are measured in the 1100-3800 cm(-1) region. At same time, solvation characteristics clusters investigated theoretically; geometry optimization vibrational analysis carried out for (n=1-4) (n=1-3) ions at MP2/6-31+G(*) level theory. The IRPD spectrum (CO(2))(1)](+) ion shows free OH hydrogen-bonded stretching bands H(2)O(+) core antisymmetric CO band solvent CO(2) molecule, indicating that molecule is preferentially solvated to via O-H...OCO hydrogen bond. In (CO(2))(2)](+), not observed; both groups bonded molecules. Spectral features (n=3-7) suggest third fourth molecules bound oxygen atom core, first shell becomes filled with four All display CH(3)OH(+) meaning group similar case (CO(2))(n)](+). Quantum chemical calculations (CO(2))(1-3)](+) demonstrate second core.
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