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Energy of the H atom HF/sto-3g, sto-6g, 6-31g, 6-311g, 6-31g**, 6-311g** HF/cc-pVDZ, cc-pVTZ, cc-pVQZ, aug-cc-pVDZ, aug-cc-pVTZ,...
The HF/6-31G(d) harmonic vibrational frequency for Cl2 is 600 cm-7. What is its vibrational energy (including zero-poin...
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 you solution The HF/6-31G(d) harmonic vibrational frequency for Cl2 is 600 cm-7. What is...
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...
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...
Please explain your answer The HF/6-31G(d) harmonic vibrational frequency of H2 is 4643 cm-1. Calculate is...
Please explain your answer
The HF/6-31G(d) harmonic vibrational frequency of H2 is 4643 cm-1. Calculate is vibrational partition function based on the harmonic oscillator approximation at 5000 K. Answer:
The HF/6-31G(d) harmonic vibrational frequency of Cl2 is 600 cm1. Calculate its vibrational partition function based...
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 your answer A student wishes to calculate the gas phase Gibbs free energy change for the following react...
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...
C2H6, C2H2, CH4 A table of partial charges for each atom in H2, F2, and HF. A table of CC bond lengths and...
C2H6, C2H2, CH4
A table of partial charges for each atom in H2, F2, and HF. A table of CC bond lengths and bond order for the three different alkanes. Now we Het Sie of Awas to beach tre Bond smaler w bar atoms iler w bond orde be attraction ba Ethahe bond: 1.527 Ehylene 1.311 Acetylene :1.186
Problem 3.2. (10) Consider an H-atom energy level with energy E. The corresponding D-atom energy level...
Problem 3.2. (10) Consider an H-atom energy level with energy E. The corresponding D-atom energy level has energy E + E. Show that SE me E 2m (3.1.8) Hint: Use the binomial approximation.
Calculate the bond order for HF . 30 Mainly H H1s Energy F2p ALA IT 26...
Calculate the bond order for HF .
30 Mainly H H1s Energy F2p ALA IT 26 Mainly F 10 F2s
Construct the molecular orbital diagram for H. Answer Bank Energy Atom Molecule Atom Identify the bond...
Construct the molecular orbital diagram for H. Answer Bank Energy Atom Molecule Atom Identify the bond order. Oo O 0.5 01 1.5 02
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 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...
Please explain your answer
The HF/6-31G(d) harmonic vibrational frequency of H2 is 4643 cm-1. Calculate is vibrational partition function based on the harmonic oscillator approximation at 5000 K. Answer:
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 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...
C2H6, C2H2, CH4
A table of partial charges for each atom in H2, F2, and HF. A table of CC bond lengths and bond order for the three different alkanes. Now we Het Sie of Awas to beach tre Bond smaler w bar atoms iler w bond orde be attraction ba Ethahe bond: 1.527 Ehylene 1.311 Acetylene :1.186
Problem 3.2. (10) Consider an H-atom energy level with energy E. The corresponding D-atom energy level has energy E + E. Show that SE me E 2m (3.1.8) Hint: Use the binomial approximation.
Calculate the bond order for HF .
30 Mainly H H1s Energy F2p ALA IT 26 Mainly F 10 F2s
Construct the molecular orbital diagram for H. Answer Bank Energy Atom Molecule Atom Identify the bond order. Oo O 0.5 01 1.5 02
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