Calculated electronic transitions of the water ammonia complex

The Journal of Chemical Physics
Joseph R LaneHenrik G Kjaergaard

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.

References

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Citations

Jul 25, 2009·The Journal of Chemical Physics·Joseph R Lane, Henrik G Kjaergaard
Dec 15, 2010·The Journal of Chemical Physics·M J Loeffler, R A Baragiola
Dec 5, 2012·The Journal of Chemical Physics·Sebastian Höfener, Lucas Visscher
Sep 1, 2009·The Journal of Physical Chemistry. a·Andrew K MollnerHanna Reisler
Jan 29, 2009·Journal of the American Chemical Society·Courtney P EnnisAllan J McKinley
Feb 4, 2010·The Journal of Physical Chemistry. a·Teemu SalmiHenrik G Kjaergaard
May 22, 2010·The Journal of Physical Chemistry. a·Blithe E CasterlineHanna Reisler
Sep 3, 2011·The Journal of Physical Chemistry. a·Elina SälliLauri Halonen
Sep 29, 2011·The Journal of Physical Chemistry. a·Lin Du, Henrik G Kjaergaard
Jan 27, 2019·The Journal of Physical Chemistry. a·Wen ChaoJim Jr-Min Lin

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Methods Mentioned

BETA
infrared spectroscopies

Software Mentioned

CC2
MOLPRO
CCS
DALTON

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