Homework Answers
Molecules are consist of several electronic energy levels. The difference between ground state and excited state is quite high ( E>> KT). So at room temperature all the molecules occupied ground energy level. On the other hand the contribution to electronic partition function due to higher excited state become insignificant.
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What is the electronic partition function for an O2 molecule at 298...
The electronic partition function of a diatomic molecule can be calculated to a good approximation using...
The electronic partition function of a diatomic molecule can be calculated to a good approximation using the following expression: (Do is the dissociation energy of the molecule from the lowest vibrational energy state, De is the dissociation energy from the bottom of the electronic potential well, and g is the degeneracy of each vibrational level.) (a) qelect = g0eDo/kT (b) qelect = g0eDe/kT (c) qelect = g1eDo/kT (d) qelect = g1eDe/kT a. Answer (a) b. Answer (b) c. Answer (c)...
Please explain your answer The partition coefficient (log 10P) provides a measure of the lipophilicity of...
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The partition coefficient (log 10P) provides a measure of the lipophilicity of a compound. P = [A]oct/[A]ag Using the data provided below, calculate the logP (at 298 K) for urea AG*solv(urea) in n-octanol = -45.7 kJ mol-1 AG* solv(urea) in water = -57.7 kJ mol-1 Select one: O a. 0.0079 O b.-2.10 O c. 126.60 d. 2.10
I. Show how to derive the system's partition function from that of a molecule. What approximation...
I need help with this question?
i. Show how to derive the system's partition function from that of a molecule. What approximations are involved? Given the system's partition function, derive a general expression for its internal energy.
i. Show how to derive the system's partition function from that of a molecule. What approximations are involved? Given the system's partition function, derive a general expression for its internal energy.
Please explain your answer A HF/6-31G(d) geometry optimisation and frequency calculation was performed for the Br2...
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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...
If thermal properties reveal a sample of F2 gas to have a one-molecule translational partition function...
If thermal properties reveal a sample of F2 gas to
have a one-molecule translational partition function
qtrans of 2.29⋅10^26, and a second sample of a pure,
unknown diatomic homonuclear gas is found to have a
qtrans of 1.45⋅10^26 at the same temperature and volume,
what is the second gas?
trans of 2.29. 104, and a second sample of a pure, unknown diatomic homonuclear gas is found to have a trans of 1.45 . 102 at the same temperature and If...
The NO molecule has a doubly degenerate excited electronic level 121.1cm-1 above the double degenerate electronic...
The NO molecule has a doubly degenerate excited electronic level 121.1cm-1 above the double degenerate electronic ground term. (a) Calculate the electronic partition function of NO at T=0K, T=298K and T=1000K. (b) Evaluate the populations of ground and excited states and (c) the mean electronic energy at 298K.
5) Calculate the total molecular partition function for 2 moles of Oz gas at 292.5 K...
5) Calculate the total molecular partition function for 2 moles of Oz gas at 292.5 K and 24 atm. You can assume ideal behavior (V=nRT/P). For O2 the rotational constant is B = 1.45 cm and the vibrational frequency is 1580 cm. The ground state electronic level has a degeneracy of 3.
1. Compute the following quantities for a system with 1.0 mol of Kr at 298 K...
1. Compute the following quantities for a system with 1.0 mol of Kr at 298 K and 1.0 atm. For this problem, assume that Kr is ideal gas (indistinguishable particles) and electronic contribution to the partition function can be ignored. For part (b)-(d). clearly indicate how each quantitiy is related to the partition function, Q. (a) Single-particle partition function, q. (b) Helmholtz free energy, A. (c) Average energy of the system, (E). (d) Entropy, S. (e) Constant volume heat capacity,...
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:
1. A hemoglobin molecule can bind 4 0, molecules. Assume that E is the energy of each bound O2. relative to O2 at rest at infinite distance. Let λ denote the absolute activity exp(wkbT) of the fr...
1. A hemoglobin molecule can bind 4 0, molecules. Assume that E is the energy of each bound O2. relative to O2 at rest at infinite distance. Let λ denote the absolute activity exp(wkbT) of the free -fin solution). A) Write the partition function for this model. B) What is the probability that one and one only O2 is adsorbed on a hemoglobin molecule? C) What is the probability that three and only three O2 are adsorbed?
1. A hemoglobin...
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The partition coefficient (log 10P) provides a measure of the lipophilicity of a compound. P = [A]oct/[A]ag Using the data provided below, calculate the logP (at 298 K) for urea AG*solv(urea) in n-octanol = -45.7 kJ mol-1 AG* solv(urea) in water = -57.7 kJ mol-1 Select one: O a. 0.0079 O b.-2.10 O c. 126.60 d. 2.10
I need help with this question?
i. Show how to derive the system's partition function from that of a molecule. What approximations are involved? Given the system's partition function, derive a general expression for its internal energy.
i. Show how to derive the system's partition function from that of a molecule. What approximations are involved? Given the system's partition function, derive a general expression for its internal energy.
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...
If thermal properties reveal a sample of F2 gas to
have a one-molecule translational partition function
qtrans of 2.29⋅10^26, and a second sample of a pure,
unknown diatomic homonuclear gas is found to have a
qtrans of 1.45⋅10^26 at the same temperature and volume,
what is the second gas?
trans of 2.29. 104, and a second sample of a pure, unknown diatomic homonuclear gas is found to have a trans of 1.45 . 102 at the same temperature and If...
5) Calculate the total molecular partition function for 2 moles of Oz gas at 292.5 K and 24 atm. You can assume ideal behavior (V=nRT/P). For O2 the rotational constant is B = 1.45 cm and the vibrational frequency is 1580 cm. The ground state electronic level has a degeneracy of 3.
1. Compute the following quantities for a system with 1.0 mol of Kr at 298 K and 1.0 atm. For this problem, assume that Kr is ideal gas (indistinguishable particles) and electronic contribution to the partition function can be ignored. For part (b)-(d). clearly indicate how each quantitiy is related to the partition function, Q. (a) Single-particle partition function, q. (b) Helmholtz free energy, A. (c) Average energy of the system, (E). (d) Entropy, S. (e) Constant volume heat capacity,...
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:
1. A hemoglobin molecule can bind 4 0, molecules. Assume that E is the energy of each bound O2. relative to O2 at rest at infinite distance. Let λ denote the absolute activity exp(wkbT) of the free -fin solution). A) Write the partition function for this model. B) What is the probability that one and one only O2 is adsorbed on a hemoglobin molecule? C) What is the probability that three and only three O2 are adsorbed?
1. A hemoglobin...
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