The Vibrational partition function based on harmonic oscillator for a diatomic molecule is given by
-------(1)
where is the frequency in s-1,
h is the Planck constant, 6.626 x 10-34 JS
k is the boltzmann constant, 1.38 x 10-23
T is the absolute temperature, 5000 K (given)
= c* wave number = 3 x1010 x 4643 = 1.39 x 1014 (since c = 3 x 1010 cm/s)
Substituting the value of , h, k and T in equation (1), we get,
qvib = 1/(1-exp((-6.626*10-34*1.39*1014)/(1.38*10-23*5000))
qvib = 1.355
Please explain your answer The HF/6-31G(d) harmonic vibrational frequency of H2 is 4643 cm-1. Calculate is...
The HF/6-31G(d) harmonic vibrational frequency of Cl2 is 600 cm1. Calculate its vibrational partition function based on the harmonic oscillator approximation at 298 K. Report your calculated value to 2 decimal places. Answer:
Please explain you solution The HF/6-31G(d) harmonic vibrational frequency for Cl2 is 600 cm-7. What is its vibrational energy (including zero-point vibrational energy) at 298 K? Select one: O O a. 4.01 kJ/mol b. 2.48 kJ/mol c. 0.42 kJ/mol d. 3.59 kJ/mol
Please explain your answer A HF/6-31G(d) geometry optimisation and frequency calculation was performed for the Br2 molecule under standard state conditions (1 atm and 298 K). The thermal corrections were calculated based on the ideal gas rigid rotor harmonic oscillator approximation. Which of the following properties will change when the calculation is repeated at 0.5 atm and 298K? Select one: O a. The electronic energy b. The optimised geometry O c. The translational entropy d. The vibrational frequencies e. The...
The HF/6-31G(d) harmonic vibrational frequency for Cl2 is 600 cm-7. What is its vibrational energy (including zero-point vibrational energy) at 298 K? Select one: O a. 3.59 kJ/mol o b. 0.42 kJ/mol c. 4.01 kJ/mol d. 2.48 kJ/mol
Please explain in detail so that I understand 6. The harmonic vibrational frequency in wavenumbers of the DCI molecule is 2144.7 cm1. The anharmonicity constant is 0.01251. (a) Treat the DCI molecule as a harmonic oscillator and determine the fundamental vibrational transition in wavenumbers. (b) Treat the DCI molecule as an anharmonic oscillator and determine the fundamental vibrational transition in wavenumbers. 6. The harmonic vibrational frequency in wavenumbers of the DCI molecule is 2144.7 cm1. The anharmonicity constant is 0.01251....
If the vibrational frequency of H2 is 4342 cm-1, estimate the vibrational frequency for D2 (where D = 2H). Select one: O a. 2171 O b. 6141 c. 768 d. 3070
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Please explain your answer A student wishes to calculate the gas phase Gibbs free energy change for the following reaction (at 298 K and 1 atm): CH3CH2CH2COOH(g) --> CH3CH2CH2COO-(g) + H*(g) To do so, the student performed a HF/6-31G(d) geometry optimisation and frequency calculation for each species but the result differs significantly from the experimental value. There are several options available to the student to improve the accuracy of this prediction. Which of the following is least likely to remedy...
= μ = 0.5 This problem deals with the vibrational motion of the H2 molecule (reduced mass- amu). The Hamiltonian for this system is: h2 d 1, e2ndxī + 2kx2. 5 pts] By direct substitution of the wavefunction labelled by the quantum number v, Where k is a constant related to the bond strength. V.(x), in the Schrödinger Equation, show that the wavefunction Ψ(x) = Noe- )' where α = ( corresponds to the ground vibrational state of H2 having...
1. The fundamental vibration of 1H19F is at 3961.64 cm-1. Using the harmonic oscillator model, calculate the “force constant” of the bond (in N/m) and use this value to predict the fundamental frequency of both 2H19F and 1H18F in wavenumbers. Briefly explain why the fundamental frequencies are so different. (amu masses: 1H = 1.0078, 2H = 2.0140, 18F=18.0009, 19F=18.9984) 2. What is the fundamental frequency of the vibrational mode best described by the term “symmetric stretch”?