A Structure-Based Gaussian Expansion for Quantum Reaction Dynamics in Molecules: Application to Hydrogen Tunneling in Malonaldehyde

We developed an approximate method for quantum reaction dynamics simulations, namely, a structure-based Gaussian (SBG) expansion approach, where SBG bases for the expansion of the wave function Ψ, expressed by a product of single-atom Cartesian Gaussians centered at the positions of respective nucle...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-05, Vol.127 (18), p.4152-4165
Hauptverfasser:	Suzuki, Kazuma, Kanno, Manabu, Koseki, Shiro, Kono, Hirohiko
Format:	Artikel
Sprache:	eng
Schlagworte:	A: New Tools and Methods in Experiment and Theory
Online-Zugang:	Volltext
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