Quantum-chemical study and FTIR jet spectroscopy of CHCl(3)-NH(3) association in the gas phase.

Abstract

High level ab initio quantum chemical calculations have been performed on the association of chloroform with ammonia in the gas phase (counterpoise corrected MP2 and coupled-cluster CCSD(T) calculations with 6-311++G(d,p) basis functions). Minimum energy equilibrium structures have been found for CHCl(3)-NH(3) dimer, CHCl(3)-(NH(3))(2) trimer and CHCl(3… (More)
DOI: 10.1039/c0cp00530d

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