Ab initio calculations for a series of excited states of the HZ02 molecule have been performed in order to discuss some recent photofragmentation experiments with laser light. For understanding these experiments the direction of the transition moments is of great interest, as well as the possibility
Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule
β Scribed by Kita, Yukiumi; Tachikawa, Masanori
- Book ID
- 125396548
- Publisher
- Springer
- Year
- 2014
- Tongue
- English
- Weight
- 591 KB
- Volume
- 68
- Category
- Article
- ISSN
- 1434-6060
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## Abstract The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space selfβconsistent field and completed active space second order perturbation methods with the atomic natural orbital (ANOβL) basis set. Through calculations of vertical excitat
Potetitial energy curYe for the excited B "YE+ state of the Ily&o~en mdlxulc WBS computed for intemuc1cv distances u 1.2 -G R -z 5.0 nu.-l-he dissocirtion-crgescv~uatedforH\*,HD aryd D~~csbovctheexperimen~resultsby 0.9.3.1xnd 27.2 qn-', respectively. The wavefunctionsobtained are employed to conputc