화학공학소재연구정보센터
Chemical Physics Letters, Vol.392, No.1-3, 187-191, 2004
Preliminary calculations on the Na-N-2 complex
High-level, RCCSD(T), calculations are performed on the molecular complex formed between a Na(S-2) atom and a N-2(X(1)Sigma(g)(+)) 9 molecule, using large basis sets. The complex is found to have a linear global minimum, with a D, value of only 24 cm(-1). The zeropoint 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. (C) 2004 Elsevier B.V. All rights reserved.