Theoretical Studies of the Potential Energy Surface and Rovibrational Spectra for Kr-C2H2

doi:10.7503/cjcu20190254

Abstract

Abstract: A new four-dimensional(4D) potential energy surface(PES) for the Kr-C₂H₂ complex including the Q₁ and Q₃ normal modes for the ν₁ symmetric stretching vibration and ν₃ antisymmetric stretching vibration of C₂H₂ was studied. The PES was calculated at the coupled-cluster singles and doubles with noniterative inclusion of connected triples[CCSD(T)] -F12 level with augmented correlation-consistent polarized-valence quadruplet-zeta(aug-cc-pVTZ) basis set plus the midpoint bond function(3s3p2d1f1g). Two averaged vibrational potential energy surfaces of C₂H₂ at both the vibrational ground and (ν₁,ν₃)=(1,1) excited states were generated from the integration of the four-dimensional potential over the Q₁ and Q₃ coordinates. The averaged potential energy surfaces have two equivalent T-shaped global minima, two equivalent local linear minima as well as three saddle points between the minima. The global minima are located at R=0.41 nm and θ=65.6°/114.4° with a well depth of 151.88 cm^-1. The radial discrete variable representation(DVR)/angular finite basis representation(FBR) method and Lanczos algorithm were employed to calculate the rovibrational energy levels and bound states. The calculated vibrational band origin for the Kr-C₂H₂ complex is red shifted by -1.48 cm^-1, which is closed to the observed value of -1.38 cm^-1. The infrared spectra agree well with the experiment data. The good agreement with the experiment values verifies the high quality of ab initio PESs.

Key words: Kr-C₂H₂, Potential energy surface, Rovibrational spectra, Intramolecular vibrational excitation

CLC Number:

O641

TrendMD:

BAI Xu, HAN Chaoying, ZHU Hua. Theoretical Studies of the Potential Energy Surface and Rovibrational Spectra for Kr-C₂H₂[J]. Chem. J. Chinese Universities, 2019, 40(8): 1649.

References 45

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Theoretical Studies of the Potential Energy Surface and Rovibrational Spectra for Kr-C₂H₂

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