화학공학소재연구정보센터
Chemical Physics Letters, Vol.517, No.1-3, 16-21, 2011
Three-dimension potential energy surface and rovibrational spectra of the Kr-N-2 complex
The first three-dimension potential energy surface of Kr-N-2 complex is developed using the CCSD(T) method. The basis sets is aug-cc-pVQZ for the N atom, and aug-cc-pVQZ-PP for Kr atom, with an additional (3s3p2d2f1g) set of midbond functions. For the V-00 surface, there is a single global minimum located in T-shaped geometry. The global minimum energy is -112.0076 cm(-1) at R-e - 7:30a(0) and theta(e) - 90 degrees. Used the potential, the bound state energies are calculated for seven isotopomers of Kr-84-N-14(2), Kr-86-N-14(2), Kr-82-N-15(2), Kr-84-N-15(2), Kr-86-N-15(2), Kr-86-(NN)-N-14-N-15, Kr-84-(NN)-N-14-N-15 complex. Compared with available experimental data, the predicted transition frequencies are in good agreement with the experimental results. (C) 2011 Elsevier B.V. All rights reserved.