It is shown how standard computer programs for calculating the equilibrium geometry of a molecule may be adapted to yield floating functions. These functions satisfy the Hellmann-Feynman theorem and so lead to simple electrostatic interpretations of intramolecular forces and vibrations. The theory i
✦ LIBER ✦
A constraint for the calculation of force constants using the green's function formalism
✍ Scribed by N. Mohan; A. Müller
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 409 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
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