caa a22 4500 469072466 CHVBK 20180323132925.0 cr unu---uuuuu 170328e19920401xx s 000 0 eng 10.1007/BF00671806 doi (NATIONALLICENCE)springer-10.1007/BF00671806 The combined use of ab initio molecular orbital theory and matrix isolation infrared spectroscopy in the study of molecular interactions [Elektronische Daten] [Geoffrey Yeo, Thomas Ford] The infrared spectra of a linear (Cs) and a cyclic (Ci) water dimer and a linear (Cs) and a cyclic (C2h) ammonia dimer have been calculated, at the second order level of MØller-Plesset perturbation theory, using the 6-31G** basis set. The calculated spectra have been compared with the spectra of water and ammonia isolated in nitrogen and argon matrices. In the case of water, theory predicts the linear to be the more stable isomer, and the observed spectrum can only be interpreted in terms of the linear structure. For ammonia, while the experimentally determined spectrum fits the calculated spectrum of the linear dimer fairly closely, the prediction of which is the more stable structure is still ambiguous. Plenum Publishing Corporation, 1992 Yeo Geoffrey Department of Chemistry, University of the Witwatersrand, 2050, Johannesburg, Wits, South Africa aut Ford Thomas Department of Chemistry, University of the Witwatersrand, 2050, Johannesburg, Wits, South Africa aut Structural Chemistry Kluwer Academic Publishers 3/2(1992-04-01), 75-93 1040-0400 3:2<75 1992 3 11224 https://doi.org/10.1007/BF00671806 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00671806 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yeo Geoffrey Department of Chemistry, University of the Witwatersrand, 2050, Johannesburg, Wits, South Africa aut NATIONALLICENCE 700 1- Ford Thomas Department of Chemistry, University of the Witwatersrand, 2050, Johannesburg, Wits, South Africa aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers 3/2(1992-04-01), 75-93 1040-0400 3:2<75 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer