COMPARISON OF THEORETICAL VIBRATIONAL AND ROTATIONAL ENERGIES OF THE HCP MOLECULE WITH EXPERIMENTAL VALUES
Journal
Journal of Chemical Physics
Journal Volume
99
Pages
8870-8876
Date Issued
1993
Author(s)
Chong, D. P.
Abstract
Using the deMon density functional program, we calculated 150 points on the potential-energy surface for the ground electronic state (X̃ 1Σ+) of the HCP molecule. An analytical function was fitted through these points and used in two different computer programs (called triatom and dvr) to calculate the vibration-rotational energies of the HCP and DCP molecules. The computed vibrational fundamentals of ν1, ν2, and ν3 for HCP (DCP) are 3134 (2365), 654 (509), and 1269 (1227) cm−1, respectively, in good agreement with the observed values of 3217 (2419), 675 (525), and 1278 (1231) cm−1. The calculated vibrational energies of HCP show a pronounced regularity, in accordance with the observed harmonic-vibrational characteristic of the molecule concerned. The average energy deviation of the computed vibration-rotational energies of HCP up to 8200 cm−1 from the 58 corresponding observations is 90±32 cm−1, thus demonstrating the deMon potential-energy function to be of good quality.
SDGs
Type
journal article