Theoretical Studies on the Pyridine−I2 Charge-Transfer Complex. 1. Ab-Initio Calculations on I2 and Pyridine−I2
We present results of comparative ab-initio calculations on the I2 molecule and the pyridine−I2 charge-transfer complex. Various basis sets are compared, including effective core potential and all-electron basis sets. Frequency calculations are performed, and the influence of a solvent, represented...
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Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-06, Vol.101 (24), p.4409-4415 |
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Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | We present results of comparative ab-initio calculations on the I2 molecule and the pyridine−I2 charge-transfer complex. Various basis sets are compared, including effective core potential and all-electron basis sets. Frequency calculations are performed, and the influence of a solvent, represented by a self-consistent reaction field, on the complex is investigated. |
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ISSN: | 1089-5639 1520-5215 |
DOI: | 10.1021/jp9700138 |