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• W2039148516 startingPage "583" @default.
• W2039148516 abstract "Hypochlorous acid, HOCl, is an important intermediate in the O ( 1 D) HCl reactive system. Due in part to a large number of vibrational bound states (over 800), extremely large direct product basis sets (around 300,000) are required to compute the energy levels just below the dissociation threshold. This situation, combined with a very high density of states, results in difficult convergence for iterative methods — e.g. Lanczos requires 50,000 iterations, and filter diagonalization uses 60,000 iterations. In contrast, using new methodologies, we are able to compute the highest-lying bound states with only 271 iterations, although the CPU cost per iteration is substantially greater. Lower lying states are also computed, for a fraction of the CPU cost of the highest energy calculation." @default.
• W2039148516 created "2016-06-24" @default.
• W2039148516 creator A5046229105 @default.
• W2039148516 creator A5068711194 @default.
• W2039148516 date "2003-12-01" @default.
• W2039148516 modified "2023-10-17" @default.
• W2039148516 title "ACCURATE AND HIGHLY EFFICIENT CALCULATION OF THE <font>O</font>(¹D)<font>HCl</font> VIBRATIONAL BOUND STATES, USING A COMBINATION OF METHODS" @default.
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• W2039148516 doi "https://doi.org/10.1142/s0219633603000768" @default.
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