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 by a self-consistent reaction field, on the complex is investigated.