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Ab initio potential energy function and geometry of the à state of ammonia

✍ Scribed by Vladimír Špirko; Poul Jørgensen; Hans Jørgen Aa. Jensen


Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
409 KB
Volume
152
Category
Article
ISSN
0022-2852

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Ab initio studies of the ground-state po
✍ Gregory M. Wright; Richard J. Simmonds; David E. Parry 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 399 KB

A b initio calculations employing a standard double-zeta basis set augmented with various polarization functions have been used to investigate the lowest energy region of the ground-state potential energy surface of the formamide molecule. Hartree-Fock calculations with only d polarization functions