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- Determine the molecular partition function, ?.Plot the temperature dependence of the vibrational contribution to the molecular partition function for several values of the vibrational wavenumber. Estimate from your plots the temperature at which the partition function falls to within 10 per cent of the value expected at the high-temperature limit.Calculating Partition Functions. Consider the acetylene molecule, which is linear and has the chemical structure H−C≡C−H. Calculate or determine the following: a. Symmetry number (?) and degrees of freedom b. Moment of inertia (I) and rotational temperature (Θr) c. Vibrational temperatures (Θv,i) d. Translational (qt), rotational (qr), vibrational (qv), and electronic (qe) partition functions at 298 K. e. Total partition function, (q/V). Helpful information: mass of H atom = 1.007947 amu mass of C atom = 12.01078 amu C≡C bond length = 1.203 Å C−H bond length = 1.060 Å vibrational frequencies = 1975, 3370, 3277, 729 (2), 600 (2) cm-1 (numbers in parenthesis indicate the degeneracy of that mode) ground state electronic degeneracy = 1
- For one mole of Br2 (molar mass 159.82 g/mol, vibrational frequency 325 cm-1,rotational constant 0.082 cm-1, nondegenerate ground electronic state) gas at 400 Kand 1 bar, calculate the molecular rotational partition function.A) 1,695B) 3,390C) 4,560D) 5,735E) 6,256 Please type answer note write by hendA certain atom has a doubly degenerate ground level, a triply degenerate electronically excited level at 1250 cm-1, and a doubly degenerate level at 1300 cm-1. Calculate the partition function of these electronic states at 2000 KThe boat conformation of cyclohexane (1) lies 22 kJ mol-1 higher in energy than the chair conformation (2). Calculate the partition function for the cyclohexane molecule, confining attention to these two con formations only. Show how the partition function varies with temperature.
- A certain molecule can exist in either a nondegenerate singlet state or a triplet state (with degeneracy of 3). The energy of the triplet exceeds that of the singlet by ε. When ?=??(where T is a set value, i.e., ? is a constant), calculate the values of the molecular partition function, molar heat capacity, and molar entropy. Assume the molecules are distinguishable and independentWhat is overall molecular partition function Q, and how it is constructed using the partition functions for each energetic degree of freedom?What is the zero energy of an atom or molecule for a monatomic atom in the electronic partition function and translational. As well as zero energy for the molecule of a diatomic partition function of electronic, translational, rotational and vibrational? Want solution ASAP
- note: start with the expression for the mean of a canonical ensemble and use the relationship between the molecular and canonical ensemble partition functionsThe bond length of N2 is 109.75 pm. Use the high-temperature approximation to calculate the rotational partition function of the molecule at 300 K.Calculate, by explicit summation, the vibrational partition function of I2 molecules at (a) 100 K, (b) 298 K given that its vibrational energy levels lie at the following wavenumbers above the zero-point energy level: 0, 215.30, 425.39, 636.27, 845.93 cm−1. What proportion of I2 molecules are in the ground and first two excited levels at the two temperatures?