Молекулярная спектроскопия Молекулярная спектроскопия
Guest | Мои задания
 Rus | Eng   
Словарь  |  Справка

Figure 3. Potential energy cuts along the R coordinate for Linear 0-0-0 (i.e.,θ12=00,φ=00; left panel) and near-equilibrium Slipped Parallel (i.e., θ12=600, φ=00; right panel) configurations. These cuts are computed using CCSD(T)/aug-cc-pVXZ (X=D,T,Q,CBS), CCSD(T)-F12(a,b)/aug-cc-pVTZ, MP2/aug-cc-pVQZ. We give also the SAPT potential of Bukowski et al.35 for comparison. 1a0=1 bohr=0.529177 A.
35. S.R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S. A. Kucharski, H. L. Williams, and B. M. Rice, J. Chem. Phys. 110, 3785 (1999).
48. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994).
49 A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999).

INTAS grants 00-189, 03-51-3394, гранты РФФИ 02-07-90139, 05-07-90196, 08-07-00318, 13-07-00411