Near spectroscopically accurate ab initio potential energy surface for NH4(+) and variational calculations of low-lying vibrational levels

The Journal of Physical Chemistry. a
Huixian HanHua Guo

Abstract

A nine-dimensional potential energy surface (PES) for the ammonium cation has been constructed by fitting ∼30 000 AE-CCSD(T)-F12a/cc-pCVTZ-F12 points up to 32 262 cm(-1) (4.0 eV) from the minimum. The fitting using the permutation invariant polynomial-neural network method has high fidelity, with a root-mean-square error of merely 2.34 cm(-1). The low-lying vibrational energy levels of NH4(+) have been determined quantum mechanically using both Jacobi and normal coordinates, and the fundamental frequencies are in excellent agreement with available experimental data.

References

Aug 5, 2004·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Jun 25, 2005·The Journal of Chemical Physics·Zhen XieJoel M Bowman
Dec 18, 2007·The Journal of Chemical Physics·Thomas B AdlerHans-Joachim Werner
Jan 1, 1994·IEEE Transactions on Neural Networks·M T Hagan, M B Menhaj
Mar 5, 2008·The Journal of Chemical Physics·Kirk A PetersonHans-Joachim Werner
Feb 12, 2009·The Journal of Chemical Physics·Gerald KniziaHans-Joachim Werner
Feb 6, 2010·The Journal of Physical Chemistry. a·Chris M Handley, Paul L A Popelier
Mar 15, 2011·Physical Chemistry Chemical Physics : PCCP·Joel M BowmanBina Fu
Sep 15, 2011·Physical Chemistry Chemical Physics : PCCP·Jörg Behler
Oct 11, 2011·Physical Chemistry Chemical Physics : PCCP·Esther CarrascoVíctor J Herrero
Jun 21, 2012·The Journal of Chemical Physics·Patricia BarragánJoel M Bowman
Apr 6, 2013·The Journal of Chemical Physics·Hongwei SongYunpeng Lu
Aug 10, 2013·The Journal of Chemical Physics·Bin Jiang, Hua Guo
Jan 12, 2010·Journal of Chemical Theory and Computation·Zhen Xie, Joel M Bowman

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