The structure of the CH2O-NH3 system: Part I. Study of configurations
作者： C. Kozmutza , Zs. Ozoróczy , E. Kapuy
DOI: 10.1016/0166-1280(90)85064-T
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摘要: Abstract The interaction energy of CH 2 O and NH 3 was calculated at the SCF level. Various small basis sets were used basis-set superposition errors taken into account. It found that is (smaller than between H O), it comparable in magnitude with dispersion using empirical formulae. Well-defined local minima three different configurations. largest binding for a staggered configuration when both molecules are slightly rotated positions.
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