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Molecular structure of ethynylbenzene from electron diffraction and ab initio molecular orbital calculations

✍ Scribed by György Schultz; Tamás Nagy; Gustavo Portalone; Fabio Ramondo; István Hargittai; Aldo Domenicano


Publisher
Springer
Year
1993
Tongue
English
Weight
555 KB
Volume
4
Category
Article
ISSN
1040-0400

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Ab initio molecular orbital calculations
✍ O.P. Strausz; R.K. Gosavi; H.E. Gunning 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 322 KB

Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w