Force field for in-plane vibrations of pyrazine |
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| Affiliation: | 1. Research Scholar, Reg No:12600, Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli, 627 012 Tamil Nadu, India;2. Department of Physics & Research Centre, Holy Cross College, Nagercoil-629002, Tamil Nadu, India;3. Department of Physics & Research Centre, Nanjil Catholic College of Arts and Science Kaliyakkavilai-629153, Tamil Nadu, India;4. Department of Physics & Research Centre, Nesamony Memorial Christian College, Marthandam - 629165, Tamil Nadu, India;5. Department of Physics & Research Centre, Women''s Christian College Nagercoil-629001, Tamil Nadu, India;6. Department of Chemistry & Research Centre, Nesamony Memorial Christian College, Marthandam - 629165, Tamil Nadu, India;1. Research Scholar, Register Number: 17233282131011, Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli, 627 012 Tamil Nadu, India;2. Department of Physics & Research Centre,Women''s Christian College Nagercoil-629001, Tamil Nadu, India;3. Department of Physics & Research Centre, Nanjil Catholic College of Arts and Science Kaliyakkavilai- 629153, Tamil Nadu, India;4. Department of Physics & Research Centre, Nesamony Memorial Christian College, Marthandam - 629165, Tamil Nadu, India |
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| Abstract: | A general quadratic force field has been calculated using the MINDO/3 approximation for the in-plane vibrations of pyrazine. Analytical first derivatives and numerical second derivatives of the energy have been computed. The force constants have been refined to fit experimental frequencies of pyrazine-h4, pyrazine-d4 and cis-pyrazine-d2. |
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