Anharmonic Calculation of the Structure, Vibrational Frequencies and Intensities of the NH3···trans-HONO Complex

Research output

11 Citations (Scopus)

Abstract

The equilibrium geometry of the NH3···trans-HONO complex and the harmonic vibrational frequencies and intensities are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Effects of anharmonic interactions on spectroscopic parameters are studied by solving vibrational Schrödinger equations in 1–4 dimensions using the variational method. Anharmonic vibrational equations are formulated in the space of normal coordinates of the complex. Detailed analysis is performed for the H-bond stretching vibration and internal vibrations of the trans-HONO isomer in the complex. The intermode anharmonicity and anharmonic coupling between two, three, and four vibrational modes are studied on the basis of correct ab initio potential energy surfaces calculated in the above approximation. The combinations of normal modes of the complex most strongly coupled to one another are examined. The calculated frequencies and intensities of vibrational bands are compared with the exper
Original languageEnglish
Pages (from-to)9093-9098
Number of pages6
JournalJournal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
Volume117
Issue number37
DOIs
Publication statusPublished - 2013

Fingerprint Dive into the research topics of 'Anharmonic Calculation of the Structure, Vibrational Frequencies and Intensities of the NH3···trans-HONO Complex'. Together they form a unique fingerprint.

  • Cite this