We use a recently proposed method to calculate the electric ~olarizabilities of the hydrogen molecule and the hydrogen molecular ion We solve the first-order and second+xder perturbation equations by variational procedures and we use the solution of the second-order perturbation equation to improve
Calculation of the mean polarizability derivatives of hydrocarbon molecules
✍ Scribed by E. Nørby Svendsen; John Tangaa
- Publisher
- John Wiley and Sons
- Year
- 1978
- Tongue
- English
- Weight
- 268 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0377-0486
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📜 SIMILAR VOLUMES
Expressions are given for polarizability derivatives calculated using closed-shell SCF wavefunctions. and their implementation is discussed. Example calculations are given for H,O and (H,O),.
The SCF perturbative method de&eloped for the calculation of static pohrizabilities is extended to the frequency-dependent case. Calcuhtions are reported for helium and methane. The helium results are compared \vith those of other x+orkers.
A varMlon-perturbation method has been used to calculate the dynamic polarizabllities al(w) and Q,,(W) of the hydrogen molecule. Values have been obtained for frequencies below the first exatation for a fned bond len@h of I.4 au.