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Force constants, vibrational assignment and geometry of methyl amine from hartree—fock calculations

✍ Scribed by Péter Pulay; Ferenc Török


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
625 KB
Volume
29
Category
Article
ISSN
0022-2860

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📜 SIMILAR VOLUMES


Unrestricted Hartree—Fock calculation of
✍ P. Botschwina 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 453 KB

UHk SCF ulculations with ZI medium-sized basis set of gaussian lobe functions have been performed on the ground state of the X0 Ladical. All the harmonic and the diagonal cubic force constants have been calculated by thb force method of Pulay. From the force constants, vibrational frequexies have be