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- W2087553082 abstract "The equilibrium bond distance in the à state of NH3 is investigated with the equation-of-motion coupled cluster method in the singles and doubles approximation (EOM-CCSD). In accord with a previous prediction [P. Rosmus et al., J. Chem. Phys. 86, 6677 (1987)], the equilibrium N–H distance is found to be considerably shorter than the 1.08 Å that is consistent with both dynamical simulations of the electronic spectrum and analysis of rotationally resolved spectra. With a basis set of 115 generally contracted Gaussian basis functions, the equilibrium bond distance is predicted to be 1.040 Å at the EOM-CCSD level. Further improvements in the theoretical treatment are not likely to change this result appreciably. It therefore appears that the true value of re is in the range 1.03–1.05 Å, and that further analysis of the ÖX̃ photosystem is needed to resolve this disturbing discrepancy." @default.
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- W2087553082 date "1995-01-08" @default.
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- W2087553082 title "On the equilibrium bond length of ammonia in the first excited singlet state" @default.
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- W2087553082 doi "https://doi.org/10.1063/1.469458" @default.
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