Structure and dynamics of the S3 state of CS2
作者： Raymond R. Sadeghi , Steven R. Gwaltney , Jeffrey L. Krause , Rex T. Skodje , Peter M. Weber
DOI: 10.1063/1.474899
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摘要: We present a detailed theoretical investigation of the structure and dynamics S3 excited state CS2. The is treated using equation-of-motion coupled-cluster (EOM-CC) theory, analytic gradients are used in determining vibrational frequencies. Information from calculations to construct model potential surface. Time-dependent wave packet methods generate transition spectrum corresponding collinear comprised resonances which assigned via spectral quantization method. energies lifetimes features related recent experimental measurements.
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