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- W1999288920 abstract "The results of ab initio calculations of infrared (IR) spectra of 4-hydroxypyrimidine and 4(3H)-pyrimidinone are reported. The vibrational spectra computed at the HF/6-31G∗∗, HF/6-31 + + G∗∗ and MP2/6-31G∗∗ levels of theory were found to reproduce well the experimental IR spectra of the Ar matrix isolated species. However, neither the enlargement of the basis set, with respect to the 6-31G∗∗ set, nor partial account for the electronic correlation effects at the MP2 level were found to provide any considerable improvement of the predictions of the IR spectra." @default.
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- W1999288920 date "1995-03-01" @default.
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- W1999288920 title "Comparison of ab initio HF/6-31G∗∗, HF/6-31 + + G∗∗ and MP2/6-31G∗∗ calculated infrared spectra of 4(3H)-pyrimidinone and 4-hydroxypyrimidine with matrix isolation spectra" @default.
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- W1999288920 doi "https://doi.org/10.1016/0924-2031(94)00063-m" @default.
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