2008
DOI: 10.1016/j.cpc.2008.09.005
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Real wavepacket code for ABC+DAB+CD reactive scattering

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Cited by 19 publications
(3 citation statements)
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“…This already makes clear that a realistic representation of this object V()xfalse→, where truex is a 3 N dimensional vector containing all Cartesian coordinates, is a formidable undertaking. Following the dynamics on the PES is either done based on Newtonian mechanics (“molecular dynamics simulations”) or by solving the time‐independent or time‐dependent Schrödinger equation (SE) for a quantum mechanical approach. In recent years, path‐integral‐based approaches and variants thereof have also been explored.…”
Section: Introductionmentioning
confidence: 99%
“…This already makes clear that a realistic representation of this object V()xfalse→, where truex is a 3 N dimensional vector containing all Cartesian coordinates, is a formidable undertaking. Following the dynamics on the PES is either done based on Newtonian mechanics (“molecular dynamics simulations”) or by solving the time‐independent or time‐dependent Schrödinger equation (SE) for a quantum mechanical approach. In recent years, path‐integral‐based approaches and variants thereof have also been explored.…”
Section: Introductionmentioning
confidence: 99%
“…Lots of new mechanistic effects appear in polyatomic reactions, such as bond selectivity, mode specificity and multiple reaction pathways. The first extensions to treat four-atom systems also used time-independent approaches [15][16][17][18], but the superior scaling of the wave packet approach with basis set size (in particular, the linear scaling with increase in the total angular momentum) means that the majority of attempts to calculate accurate cross sections and rates used time-dependent methods [19][20][21][22][23][24][25][26][27][28][29][30][31].…”
Section: Introductionmentioning
confidence: 99%
“…This already makes clear that a realistic representation of this object V( x), where x is a 3N dimensional vector containing all Cartesian coordinates, is a formidable undertaking [14,15]. Following the dynamics on the PES is either done based on Newtonian mechanics [16] ('molecular dynamics simulations') or by solving the time-independent [17] or time-dependent [18,19] Schrödinger equation for a quantum mechanical approach. In recent years, path-integral-based approaches and variants thereof [20] have also been explored to sample configurational space [21][22][23].…”
mentioning
confidence: 99%