0 votes
31 views
ago in Quantum Chemistry by (660 points)
What is the vibrational frequency and infrared spectrum of carbon dioxide molecule using the quantum mechanical approach and how does it compare to the experimental data?

1 Answer

0 votes
ago by (400 points)
Carbon dioxide  CO2  is a linear molecule with three vibrational modes: symmetric stretching, bending, and asymmetric stretching. The quantum mechanical approach to determine the vibrational frequencies and infrared spectrum involves solving the Schrödinger equation for the vibrational motion of the molecule.Using the quantum mechanical approach, the vibrational frequencies for CO2 are calculated as follows:1. Symmetric stretching  v1 : ~1286 cm^-12. Bending  v2 : ~667 cm^-13. Asymmetric stretching  v3 : ~2349 cm^-1These values are approximate and may vary depending on the specific method used for calculation.The infrared spectrum of CO2 consists of peaks corresponding to the vibrational frequencies. However, due to the selection rules in infrared spectroscopy, only the bending mode  v2  and the asymmetric stretching mode  v3  are active, meaning they can be observed in the infrared spectrum. The symmetric stretching mode  v1  is not active and does not appear in the spectrum.When comparing the calculated vibrational frequencies to experimental data, there is generally good agreement. The experimental values for the vibrational frequencies of CO2 are:1. Symmetric stretching  v1 : ~1286 cm^-12. Bending  v2 : ~667 cm^-13. Asymmetric stretching  v3 : ~2349 cm^-1These values are close to the calculated values, indicating that the quantum mechanical approach provides a reasonably accurate description of the vibrational frequencies and infrared spectrum of CO2. However, more advanced computational methods and inclusion of anharmonic effects can further improve the accuracy of these calculations.

Related questions

Welcome to Sarvan Science Q&A, where you can ask questions and receive answers from other members of the community.
...