Calculated electronic transitions of the water ammonia complex

Joseph R Lane; Veronica Vaida; Henrik G Kjaergaard

doi:10.1063/1.2814163

Calculated electronic transitions of the water ammonia complex

J Chem Phys. 2008 Jan 21;128(3):034302. doi: 10.1063/1.2814163.

Authors

Joseph R Lane¹, Veronica Vaida, Henrik G Kjaergaard

Affiliation

¹ Department of Chemistry, University of Otago, P.O. Box 56, Dunedin, New Zealand.

PMID: 18205493
DOI: 10.1063/1.2814163

Abstract

We have calculated vertical excitation energies and oscillator strengths of the low lying electronic transitions in H2O, NH3, and H2ONH3 using a hierarchy of coupled cluster response functions [coupled cluster singles (CCS), second order approximate coupled cluster singles and doubles (CC2), coupled cluster singles and doubles (CCSD), and third order approximate coupled cluster singles, doubles, and triples (CC3)] and correlation consistent basis functions (n-aug-cc-pVXZ, where n=s,d,t and X=D,T,Q). Our calculations indicate that significant changes in the absorption spectra of the photodissociative states of H2O and NH3 monomers occur upon complexation. In particular, we find that the electronic transitions originating from NH3 are blueshifted, whereas the electronic transitions originating from H2O are redshifted.