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Ab initio potential energy surface of the lowest triplet BH+2 collision complex

✍ Scribed by Viliam Klimo; Josef Tiňo; Ján Urban

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
421 KB
Volume
104
Category
Article
ISSN
0301-0104

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📜 SIMILAR VOLUMES

Ab initio potential energy surfaces for
Ab initio potential energy surfaces for the reaction of BH2 with NO
✍ John A. Harrison; Robert G.A.R. Maclagan 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 310 KB

Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G\* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.

Ab initio calculations on the lowest sin
Ab initio calculations on the lowest singlet and triplet surfaces for CSiF2
✍ A.C. Hopkinson; M.H. Lien; I.C. Csizmadia 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 442 KB

Ab initio motecufar orbital cakulations on isomers with the molecular formula CSiFz arc reported at the 3-21G//3-21G and 6-3 lG\*//3-21G ievefs of theory for both the sir&et and triplet energy surfaces wd the results are compared wit11 those for the CSifia surfzrces.