3 Use Python wait for your hard working TAs to provide a software scaffold

3 use python wait for your hard working tas to

This preview shows page 2 - 4 out of 4 pages.

3. Use Python (wait for your hard-working TAs to provide a software scaffold unless you are too enthusiastic and/or too expert to wait!) to solve for the vibrations of the HFCO molecule (that’s formyl fluoride, or alternatively fluoromethanal). Electronic structure theory (coming soon to this class!) was used to optimize its structure to be: Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.1241019769 -0.3768414548 -0.0000000000 2 H 0.0082306115 -1.4605314033 -0.0000000000 3 O 1.1320918958 0.2446490419 0.0000000000 4 F -1.0899530711 0.1960430885 -0.0000000000 ---------------------------------------------------------------- It was then also used to evaluate the 12x12 matrix of force constants with the following 144 matrix elements as the result (atom order as given in the optimized structure): Atom X Y Z (atom 1) 1 8.534212153019478e-01 2.846180457354818e-01 0.000000000000000e+00 1 2.846180457354818e-01 8.290956926155626e-01 0.000000000000000e+00 1 0.000000000000000e+00 0.000000000000000e+00 1.867948678373930e-01 2 -4.661555490328172e-02 -2.840395215763072e-02 0.000000000000000e+00 2 -2.784863830919253e-02 -3.204203193028267e-01 0.000000000000000e+00 2 -2.680168952863342e-06 0.000000000000000e+00 -6.661091458929563e-02 3 -6.071020365109503e-01 -3.400070491231182e-01 0.000000000000000e+00 3 -3.608862554888680e-01 -3.551565197296438e-01 0.000000000000000e+00 3 6.275413739296112e-07 0.000000000000000e+00 -6.914475517258309e-02 4 -1.996995955162780e-01 8.379741360595742e-02 0.000000000000000e+00 4 1.041247302581573e-01 -1.535126076726188e-01 0.000000000000000e+00 4 5.116396083407271e-06 0.000000000000000e+00 -5.104308238489413e-02
Image of page 2

Subscribe to view the full document.

Atom X Y Z (atom 2) 1 -4.661555490328172e-02 -2.784863830919253e-02 -2.680168952863342e-06 1 -2.840395215763072e-02 -3.204203193028267e-01 0.000000000000000e+00 1 0.000000000000000e+00 0.000000000000000e+00 -6.661091458929563e-02 2 7.129837797905210e-02 2.711466464478148e-02 0.000000000000000e+00 2 2.711466464478148e-02 3.486927863446797e-01 0.000000000000000e+00 2 0.000000000000000e+00 0.000000000000000e+00 2.375418865327202e-02 3 -8.336253764120737e-03 -3.950221798406766e-02 0.000000000000000e+00 3 -9.938547001037711e-03 -1.037241838848675e-02 0.000000000000000e+00 3 1.048582725512282e-07 0.000000000000000e+00 2.465697926151571e-02 4 -1.634808482213466e-02 4.023577510657955e-02 0.000000000000000e+00 4 1.122758449529970e-02 -1.790040903246504e-02 0.000000000000000e+00 4 3.723878165109795e-06 0.000000000000000e+00 1.819939860452224e-02 Atom X Y Z (atom 3) 1 -6.071020365109503e-01 -3.608862554888680e-01 6.275413739296112e-07 1 -3.400070491231182e-01 -3.551565197296438e-01 0.000000000000000e+00 1 0.000000000000000e+00 0.000000000000000e+00 -6.914475517258309e-02 2 -8.336253764120737e-03 -9.938547001037711e-03 1.048582725512282e-07 2 -3.950221798406766e-02 -1.037241838848675e-02 0.000000000000000e+00 2 0.000000000000000e+00 0.000000000000000e+00 2.465697926151571e-02 3 7.157080487663792e-01 3.804712347340837e-01 0.000000000000000e+00 3 3.804712347340837e-01 3.246114682155887e-01 0.000000000000000e+00 3 0.000000000000000e+00 0.000000000000000e+00 2.560439761531025e-02 4 -1.002686173705105e-01 -9.648022308557127e-03 0.000000000000000e+00 4 -9.656953750768409e-04 4.091249766882128e-02 0.000000000000000e+00 4 -2.739164435093575e-06 0.000000000000000e+00 1.889219745153713e-02 Atom X Y Z (atom 4) 1 -1.996995955162780e-01 1.041247302581573e-01 5.116396083407271e-06 1 8.379741360595742e-02 -1.535126076726188e-01
Image of page 3
Image of page 4
  • Summer '16
  • Alistair Sinclair
  • Matrices, Eigenvalue, eigenvector and eigenspace, Use python, HFCO

What students are saying

  • Left Quote Icon

    As a current student on this bumpy collegiate pathway, I stumbled upon Course Hero, where I can find study resources for nearly all my courses, get online help from tutors 24/7, and even share my old projects, papers, and lecture notes with other students.

    Student Picture

    Kiran Temple University Fox School of Business ‘17, Course Hero Intern

  • Left Quote Icon

    I cannot even describe how much Course Hero helped me this summer. It’s truly become something I can always rely on and help me. In the end, I was not only able to survive summer classes, but I was able to thrive thanks to Course Hero.

    Student Picture

    Dana University of Pennsylvania ‘17, Course Hero Intern

  • Left Quote Icon

    The ability to access any university’s resources through Course Hero proved invaluable in my case. I was behind on Tulane coursework and actually used UCLA’s materials to help me move forward and get everything together on time.

    Student Picture

    Jill Tulane University ‘16, Course Hero Intern

Ask Expert Tutors You can ask 0 bonus questions You can ask 0 questions (0 expire soon) You can ask 0 questions (will expire )
Answers in as fast as 15 minutes