Author/Authors :
Lee، نويسنده , , Edmond P.F and Wright، نويسنده , , Timothy G، نويسنده ,
Abstract :
High-level, RCCSD(T), calculations are performed on the molecular complex formed between a Na(2S) atom and a N2(X1Σg+) molecule, using large basis sets. The complex is found to have a linear global minimum, with a De value of only 24 cm−1. The zero-point energy is estimated to be around 16 cm−1, suggesting that this is a very floppy complex. In addition, a T-shaped saddle-point lies only 7.5 cm−1 above the potential energy minimum.
