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- W2068005655 abstract "Ab intio SCF MO calculations of quadratic and cubic force constants of the FH⋯ OH2 and FH⋯O(CH3)2 dimers have been carried out, using a split-valence (6-31G) basis set. For the former complex, the effects of H2O relaxation and of extension of the basis set (triple-zeta and triple-zeta plus polarization basis functions on the FH⋯O hydrogen bond) have been evaluated With the most extended basis set, the equilibrium geometry of the FH⋯OH2 complex does not have a definite C2v character, in contrast to previous calculations." @default.
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- W2068005655 date "1980-02-01" @default.
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- W2068005655 title "Cubic force constants of the FH⋯OH2 and FH⋯O(CH3)2hydrogen-bonded complexes. An analyses of computed Ab initio SCF values" @default.
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- W2068005655 doi "https://doi.org/10.1016/0009-2614(80)85118-9" @default.
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