Title

Structure, Energetics, and Vibrational Spectrum of H3N..HOH

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry

Publication Date

1989

Publisher

American Chemical Society

Volume

94

First Page

217

Last Page

221

DOI

10.1021/j100364a035

Abstract

The geometry of H3N-HOH is fully optimized by using a number of basis sets including 6-31G** and variants which add a second set of d-functions and a diffuse sp-shell. The internal geometries are altered very little as a result of complexation with the exception of a 0.008-A stretch of the bridging N-H bond; N-H-0 is within 5 O of linearity. The electronic binding energy of the complex is 5.7 kcal/mol, 1.2 kcal/mol of which is a result of electron correlation. The calculations confirm
the expected red shift and intensification of the v, band of the proton donor molecule within the complex. All of the intermolecular modes are calculated and used to help assign bands in the experimental spectrum.

Comments

Originally published in The Journal of Physical Chemistry by the American Chemical Society . Publisher’s PDF available through remote link.

Share

COinS