화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.1, 73-85, 2000
A joint theoretical-experimental investigation of the lower bound states of the NO(X-2 Pi)-Ar complex
In an extension of recent work [Y. Kim, K. Patton, J. Fleniken, and H. Meyer, Chem. Phys. Lett. 318, 522 (2000)], overtone pumping followed by resonantly enhanced multiphoton ionization (REMPI) detection is used to record spectra corresponding to excitation of the lowest five bend-stretch vibrational levels of the NO(X (2)Pi,v=2)-Ar complex. High-quality ab initio potential energy surfaces, coupled-electron-pair (CEPA) and coupled cluster single double triple [CCSD(T)], are used to predict the positions of these same five states, but in the NO(X (2)Pi,v=0)-Ar complex. The vibrational wave functions and basis set expansion coefficients, determined within the adiabatic bender model, are then used to simulate the observed spectrum for excitation of the NO(X (2)Pi, v=2)-Ar complex. The overall position and rotational substructure matches the experiment extremely well, particularly when the simulation is based on the presumably more accurate CCSD(T) potential energy surfaces.