Theoretical Studies on the Pyridine−I2 Charge-Transfer Complex. 1. Ab-Initio Calculations on I2 and Pyridine−I2

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
Hauptverfasser: Reiling, Stephan, Besnard, Marcel, Bopp, Philippe A
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container_issue 24
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container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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creator Reiling, Stephan
Besnard, Marcel
Bopp, Philippe A
description 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.
doi_str_mv 10.1021/jp9700138
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title Theoretical Studies on the Pyridine−I2 Charge-Transfer Complex. 1. Ab-Initio Calculations on I2 and Pyridine−I2
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