equivalence of electron-vibration interaction and charge-induced force variations: a new o(1) approach to an old problem
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ID: 233488
2012
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Abstract
Calculating electron-vibration (vibronic) interaction constants is computationally expensive. For molecules containing N nuclei it involves solving the Schrödinger equation for Ο(3N) nuclear configurations in addition to the cost of determining the vibrational modes. We show that quantum vibronic interactions are proportional to the classical atomic forces induced when the total charge of the system is varied. This enables the calculation of vibronic interaction constants from O(1) solutions of the Schrödinger equation. We demonstrate that the O(1) approach produces numerically accurate results by calculating the vibronic interaction constants for several molecules. We investigate the role of molecular vibrations in the Mott transition in κ-(BEDT-TTF)2Cu[N(CN)2]Br.
| Reference Key |
baruah2012crystalsequivalence
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|---|---|
| Authors | ;Tunna Baruah;Mark R. Pederson;Benjamin J. Powell |
| Journal | turk kardiyoloji dernegi arsivi |
| Year | 2012 |
| DOI |
10.3390/cryst2020236
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| URL | |
| Keywords | Keywords not found |
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