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Ab initio second-order Moller-Plesset calculation of the vibrational spectra of cyclobutadiene and its isotopic derivatives

✍ Scribed by Hess, B. Andes; Carsky, P.; Schaad, L. J.


Book ID
120508738
Publisher
American Chemical Society
Year
1983
Tongue
English
Weight
781 KB
Volume
105
Category
Article
ISSN
0002-7863

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Molecular structures and vibrational spe
✍ Jerzy Leszczyński; Jósef S. Kwiatkowski 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 398 KB

Ab initio second-order Msller-Plesset calculations were carried out on ketene and its thio-and seleno-analogs. Equilibrium geometries of the species were located at the MP2 level using a triple-c valence basis set with d and p polarization functions (TZP). The predicted molecular parameters, dipole