Structural relaxation upon internal rotation in cis-methyl nitrite,CH3 ONO |
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| Authors: | HA Tae-Kyu R Meyer Pradip N Ghosh A Bauder HsH Günthard |
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| Institution: | Laboratory for Physical Chemistry, Swiss Federal Institute of Technology, CH-8092 Zurich, Switzerland |
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| Abstract: | The ab initio SCF gradient method has been used to obtain changes of bond lengths and valence angles upon internal rotation of CH3 and NO groups in cis-methyl nitrite. The data for methyl torsion are confirmed by comparison of calculated and observed shifts of rotational constants in the first methyl torsional state. |
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