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
A comment on the V excited state of the ethylene molecule
โ Scribed by Eli Miron; Baruch Raz; Joshua Jortner
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 422 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
In
Ths reaillts of an e~~eu~i study of the V-N trausition of ethylene in solid and IZqs.&I LXWZ goes demonstrate the. fntravaXence character of this excitation.
๐ SIMILAR VOLUMES
Recent spectroscopic measurements have established a torsional barrier m ethylene of 95.5 kcal/mol, a 30 kcal/mol higher than the activation energy for thermal cis-trans isomerization. It is shown that this difference can be explained in terms of a modest (11%1) increase in the C-C bond length as t
Approximate open shell SCF MO theory in the CNDO/2 scheme confirms the 90ยฐ twisted geometry of singlet excited ethylene and gives values of 114' for angle HCH and 1.38h for Y&.
A rule originaliy due to Wakh for predicting the shapes of electronicany excited moleeuks can afsc be derived from structure theory based on the second-order him-Teller effect. The fast excited state of a moIecuIc containing n electrons should belong co the same point grcup as the ground state of a