Vibrational energy levels of CH5(
作者： Xiao-Gang Wang , Tucker Carrington
DOI: 10.1063/1.3027825
关键词: Curvature 、 Iterative method 、 Eigenfunction 、 Mathematical analysis 、 Basis (linear algebra) 、 Computational chemistry 、 Amplitude 、 Basis function 、 Product (mathematics) 、 Maxima and minima 、 Physics
摘要: We present a parallelized contracted basis-iterative method for calculating numerically exact vibrational energy levels of CH5+ (a 12-dimensional calculation). use Radau polyspherical coordinates and basis functions that are products eigenfunctions bend stretch Hamiltonians. The computed in nondirect product with more than 200×106 the potential optimized discrete variable basis. have amplitude all 120 equivalent minima. Many low-lying well converged. find level pattern is determined part by curvature width valley connecting minima slope walls this but does not depend on height or shape barriers separating
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