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【求助】麻烦高人解答以下问题
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麻烦高人做做下面这些问答 Employing CCSD/6-311++g(d, p) method to calculate the ground state BH3 molecule, the partial selected calculation results are listed in following: 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 0.000000 Full point group D3h Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2"  (A1') (E') (E') (A2" (E') (E') (A1') (E')(E') (A1') (E') (E') (A1') (A2" (E') (E') (A1')(E" (E" (A1') (E') (E') (A2') (A2" (E" (E"(A2" (E') (E') (E') (E') (A1') (E') (E') (E')(E') (A1') (A1') Alpha occ. eigenvalues -- -7.60911 -0.70697 -0.49999 -0.49999 Alpha virt. eigenvalues -- 0.03767 0.06792 0.08122 0.08122 0.10932 Alpha virt. eigenvalues -- 0.11119 0.11119 0.13702 0.30639 0.30639 Alpha virt. eigenvalues -- 0.30958 0.43737 0.43737 0.50141 0.55784 Alpha virt. eigenvalues -- 0.77526 0.77526 0.81537 0.97867 0.97867 Alpha virt. eigenvalues -- 1.26367 1.31657 1.31657 1.61641 1.83483 Alpha virt. eigenvalues -- 2.00846 2.00846 2.17125 2.17125 2.17406 HF=-26.3970231a.u || CCSD=-26.517884 a.u ............................................................................................................................................... Harmonic frequencies (cm-1), IR intensities (KM/Mole), force constants (mDyne/Å :1 2 3 A2" E' E' Frequencies -- 1157.4561 1197.2425 1197.2443 Frc consts -- 0.9891 0.9354 0.9354 IR Inten -- 88.4610 14.0915 14.0959 4 5 6 A1' E' E' Frequencies -- 2554.9544 2683.5399 2683.5424 Frc consts -- 3.8762 4.7813 4.7813 IR Inten -- 0.0000 132.6004 132.5799 Questions: I. From the listed results, please write out the electronic configuration of BH3 molecule and get its ground electronic state using electronic configuration method, and explain the meanings of every sign in the ground electronic state. II. Explain the Gaussian basis set 6-311++g (d, p), and introduce the differences and relations between Gaussian-type and Slater-type basis sets. To obtain symmetry adapted basis functions from subgroup C2v of BH3 molecule using Project Operator method. III. What is the electronic correlation effect? How many eV is the correlation energy according to calculative results? Introduce several import methods, which are used to consider the electronic correlation effect. Explain the CCSD method. IV. According to the listed results, estimate the first ionization energy of BH3 using Koopmans’ theorem and HOMO-LUMO energy gap. Prove the Koopmans theorem. In what condition the Koopmans’ theorem is available? Can you offer other methods to evaluate the ionization energy? V. How many vibrational freedoms are exhibited by BH3 molecule? Why? How many vibrational freedoms are exhibited in linear molecule? Why? Describe the characters of molecular spectra. |
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