Weak H-bond complexes

Natalja A. Zvereva; Shavkat Sh. Nabiev; Yurii N. Ponomarev

doi:10.1117/12.411989

29 December 2000 Weak H-bond complexes

Natalja A. Zvereva, Shavkat Sh. Nabiev, Yurii N. Ponomarev

Proceedings Volume 4341, Seventh International Symposium on Atmospheric and Ocean Optics; (2000) https://doi.org/10.1117/12.411989
Event: 7th International Symposium on Atmospheric and Ocean Optics, 2000, Tomsk, Russian Federation

Abstract

The present study focuses on the weak H-bonded (H₂O)_n(HCl)_m complexes. One of the most recent trends in vibrational spectroscopy has been directed towards intermolecular interactions and motions. A range of spectroscopic techniques including molecular beam electric resonance, pulsed-nozzle Fourier transform microwave, and infrared laser are capable of providing valuable information concerning the structure and properties of a large number of H-bonded complexes. The intermolecular modes can be studied directly by far infrared, low-frequency Raman, and incoherent inelastic neutron scattering spectroscopy. However, the low concentrations of these complexes and interference from the very intense rotational spectra are occurring in the far-IR regions makes reliable interpretation of the spectra of molecular complexes very difficult task. A complete set of intermolecular vibrations has been determinated for only a very limited number of H-complexes. The quantum mechanical ab initio calculations can be of great use in assisting experimentalists with band identifications and elucidation of general principles. Structure, energetics, and vibrational spectrum of row of (H₂O)_n(HCl)_m complexes were studied in this work. Ab initio calculations were carried out using 6 - 31 G** basis set containing polarization functions on all atoms. Complete optimization of the geometry was performed at the RHF level with the gradient procedures and Newton-Raphson method. The basis set superposition error (BSSE) was calculated. The vibrational analysis was done.

Citation Download Citation

Natalja A. Zvereva, Shavkat Sh. Nabiev, and Yurii N. Ponomarev "Weak H-bond complexes", Proc. SPIE 4341, Seventh International Symposium on Atmospheric and Ocean Optics, (29 December 2000); https://doi.org/10.1117/12.411989

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available