| Autor: |
Paul Geerlings, H. P. Figeys |
| Přispěvatelé: |
General Chemistry, Vrije Universiteit Brussel |
| Rok vydání: |
1991 |
| Předmět: |
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| Zdroj: |
Theoretical Models of Chemical Bonding ISBN: 9783642634932 |
| DOI: |
10.1007/978-3-642-58179-3_2 |
| Popis: |
Integrated Intensities of Infrared Absorption Bands corresponding with fundamental transitions, calculated in the Double Harmonic Approximation and with single determinantal wavefunctions can be analyzed in various ways in order to obtain an insight into the various electronic and vibrational factors determining the intensities. The computational strategy for obtaining dipole moment derivatives, with respect to the normal coordinates governing these intensities, is discussed together with the decomposition in non-local and LMO contributions. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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