Force field calculations of acetonitrile using CNDO/force method |
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Authors: | R Brakaspathy Surjit Singh |
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Institution: | (1) Department of Chemistry, Indian Institute of Technology, 600 036 Madras, India |
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Abstract: | The redundancy-free internal valence force field (RFIVFF) of acetonitrile is reported using CNDO/force method. The initial
force field is set up by taking the interaction and bending force constants from CNDO force field and transferring stretching
force constants from the force fields of chemically related molecules. The final force field is obtained by refining the initial
force field using vibrational harmonic frequencies of CH3CN,13CH3CN, CH3
13CN, CH3C15N, CD3CN and CD3
13CN. The final force field thus obtained is found to be excellent on the basis of frequency fit and potential energy distribution. |
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Keywords: | Force field normal coordinate analysis acetonitrile CNDO/force method |
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