On the iterative calculation of the geometry of molecules
โ Scribed by J.M. Freeman
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 320 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0022-2852
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๐ SIMILAR VOLUMES
Received 9 June i9'iO c;v The geometry ofOCH+ as determined by open shell CNDO/2 calculations has Da symmetry with a CH bond length of 1.13 A an $ HCH angles of 94.8 and 146.4 degrees. The distortion energy ts 0.075 au (2.04 ev). A barrier to inversion through the planar D& configuration wan found t
The excited states of CO, 1120 and NH; have been c&Wed by the singly excjted canfipuration interaction method using two large basis sets, one of which contained diffuse functions in order to dcscrldi Rydberg states-Results are found to be in good agreement with experiment for both excitation energie