Page 1 of 4 BITS Pilani, Pilani Campus; Semester-II, 2016-17 CHEM F244: Physical Chemistry – III Thursday, July 28, 2017 Comprehensive Examination Duration: 1.5 (+1.5) hours Part A: Closed-book Quiz Maximum Marks for Part A: 60 out of 120 Instructions: This examination has two parts. This part, (Part A) is a closed-book. Part B is open-book. Part A is to be solved on the question paper only. No supplements will be provided for solving Part A. Part-A is having 15 questions over three pages. Constant values: charge of electron: 1.602 × 10 -19 C, Mass of electron: 9.11 × 10 -31 kg Name: ______________________________________ ID: ___________________ Marks obtained ____ 1. A HF calculation for HeH + is carried out with minimal basis function and with 6-31G* basis set. How the nuclear repulsion energy and number of occupied orbital will vary? [2] Nuclear repulsion energy: ........................................................................................................ Number of occupied orbital: ................................................................................................... 2. Assume ψ be the complete wave function of a molecule which follows Born-Oppenheimer approximation. Is the following relation holds true? 2⟨| + |⟩ = − ⟨| |⟩. Justify your answer. [4] 3. Given that De=4.75 eV and Re=0.741 Å for the ground electronic state of H2. Find, [5] U(Re) = 〈〉| = 〈 〉| = 〈 〉 = 〈 〉 = 4. Fill in the blanks [12] (i) The permanent dipole moment of a molecule which is having inversion center of symmetry is always .............................. (ii) Under Møller-Plesset perturbation theory: 0 (0) + 0 (1) = .................................................
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