Abstract
The potential energy surface of tetrazolyl [cyclic (N4CH)] has a conical intersection seam between the two lowest-energy electronic states near the ground state minimum geometry. This work treats that molecule. The potential energy surfaces used in this study are based on a least-squares fitting procedure that includes abinitio energies, energy gradients, and derivative couplings described using polynomials up to fourth-order and abinitio data obtained from multireference configuration interaction wave functions. A five-electronic-state description was generated with a root mean square absolute energy error of 9.6cm-1, compared to 326.8cm-1 when only second-order terms were used. The time-independent multimode vibronic coupling in the KDC approximation was used to simulate and analyze the anion ultraviolet photoelectron spectrum of tetrazolide.
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