期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 123, 期 32, 页码 7042-7050出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b04157
关键词
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资金
- United States Department of Energy [DE-FG02-00ER15066]
- U.S. Department of Energy (DOE) [DE-FG02-00ER15066] Funding Source: U.S. Department of Energy (DOE)
Many water-anion complexes of the form X-center dot (H2O), where X- is a polyatomic anion, display a peak progression in the OH stretch region of the vibrational spectra with spacings of 65-85 cm(-1). These progressions result from strong anharmonic coupling between the OH stretch and a low-frequency intermolecular rock vibration. In this study, we calculate these progressions in HCO2-center dot(H2O), NO3-center dot(H2O), and CS2-center dot(H2O) by use of a one-dimensional adiabatic model with rock potentials generated from ab initio energies and frequencies. The importance of using a geometry-dependent reduced mass in calculating the peak spacings is demonstrated. We find that the one-dimensional adiabatic model is more successful in predicting peak spacings in the spectrum of HCO2-center dot(H2O) than for NO3-center dot(H2O), for which the rock vibration is highly anharmonic.
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