Properties of small pure and protonated ammonia clusters from theoretical methods
Equilibrium geometries, interaction energies and harmonic frequencies of (NH3)n (n = 2 5) and NH4+(NH3)n (n = 2 5) were computed using correlated electronic calculations (MP2) in conjunction with aug-cc-pVXZ (X=D, T, Q) basis sets and the Counterpoise procedure. The zero-point energy (ZPE) on the re...
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Cardiff University
2010
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.585006 |