A new potential energy surface and predicted infrared spectra of the Ar-CO(2) van der Waals complex.
A new potential energy surface for Ar-CO(2) is constructed at the coupled-cluster singles and doubles with noniterative inclusion of connected triple [CCSD(T)] level with augmented correlation-consistent triple-zeta (aug-cc-pVTZ) basis set plus midpoint bond functions. The Q(3) normal mode for the v(3) antisymmetric stretching vibration of CO(2) is involved in the construction of the potential. Effective two-dimensional potentials with CO(2) in the ground and first excited v(3) vibrational states are obtained by averaging a three-dimensional potential for each case over the Q(3) asymmetric stretch vibrational coordinate. Both potentials have only a T-shaped minimum with a well depth of 200.97 and 201.37 cm(-1), respectively. No linear local minima are detected. The radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm are employed to calculate the related rovibrational energy levels. The calculated band origin shift of the complex agrees very well with the observed one (-0.474 versus -0.470 cm(-1)). In addition, the predicted infrared spectra based on the two averaged potentials are in excellent agreement with the available experimental data, which again testifies the accuracy of the new potentials.
Cui
Yali
Y
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
Ran
Hong
H
Xie
Daiqian
D
D001128:Argon / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D011237:Predictive Value of Tests; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013499:Surface Properties; D013816:Thermodynamics; D014732:Vibration
D002245:Carbon Dioxide; D001128:Argon