TITLE

Full-dimensional quantum calculations of the vibrational states of H5+

AUTHOR(S)
Song, Hongwei; Lee, Soo-Ying; Yang, Minghui; Lu, Yunpeng
PUB. DATE
March 2013
SOURCE
Journal of Chemical Physics;Mar2013, Vol. 138 Issue 12, p124309
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Full-dimensional quantum calculations of the vibrational states of H5+ have been performed on the accurate potential energy surface developed by Xie et al. [J. Chem. Phys. 122, 224307 (2005)]. The zero point energies of H5+, H4D+, D4H+, and D5+ and their ground-state geometries are presented and compared with earlier theoretical results. The first 10 low-lying excited states of H5+ are assigned to the fundamental, overtone, and combination of the H2-H3+ stretch, the shared proton hopping and the out-of-plane torsion. The ground-state torsional tunneling splitting, the fundamental of the photon hopping mode and the first overtone of the torsion mode are 87.3 cm-1, 354.4 cm-1, and 444.0 cm-1, respectively. All of these values agree well with the diffusion Monte Carlo and multi-configuration time-dependent Hartree results where available.
ACCESSION #
86446751

 

Related Articles

  • Ab initio investigation of the first hydration shell of protonated glycine. Zhichao Wei; Dong Chen; Huiling Zhao; Yinli Li; Jichun Zhu; Bo Liu // Journal of Chemical Physics;2/28/2014, Vol. 140 Issue 8, p085103-1 

    The first hydration shell of the protonated glycine is built up using Monte Carlo multiple minimum conformational search analysis with the MMFFs force field. The potential energy surfaces of the protonated glycine and its hydration complexes with up to eight water molecules have been scanned and...

  • Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. Hammer, Thorsten; Manthe, Uwe // Journal of Chemical Physics;6/14/2011, Vol. 134 Issue 22, p224305 

    Full-dimensional (multilayer) multi-configurational time-dependent Hartree calculations studying the intramolecular proton transfer in malonaldehyde based on a recent potential energy surface (PES) [Wang et al., J. Chem. Phys. 128, 224314 (2008)] are presented. The most accurate calculations...

  • The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. Viel, Alexandra; Coutinho-Neto, Maurício D.; Manthe, Uwe // Journal of Chemical Physics;1/14/2007, Vol. 126 Issue 2, p024308 

    Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection...

  • Blueshift and intramolecular tunneling of NH3 umbrella mode in 4Hen clusters. Viel, Alexandra; Whaley, K. Birgitta; Wheatley, Richard J. // Journal of Chemical Physics;11/21/2007, Vol. 127 Issue 19, p194304 

    We present diffusion Monte Carlo calculations of the ground and first excited vibrational states of NH34Hen for n<=40. We use the potential energy surface developed by one of us [M. P. Hodges and R. J. Wheatley, J. Chem. Phys. 114, 8836 (2001)], which includes the umbrella mode coordinate of...

  • Quantum steam tables. Free energy calculations for H2O, D2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals. Topper, Robert Q.; Zhang, Qi; Liu, Yi-Ping; Truhlar, Donald G. // Journal of Chemical Physics;3/15/1993, Vol. 98 Issue 6, p4991 

    Converged quantum mechanical vibrational–rotational partition functions and free energies are calculated using realistic potential energy surfaces for several chalcogen dihydrides (H2O, D2O, H2S, H2Se) over a wide range of temperatures (600–4000 K). We employ an adaptively...

  • Two-surface Monte Carlo with basin hopping: Quantum mechanical trajectory and multiple stationary points of water cluster. Bandyopadhyay, Pradipta // Journal of Chemical Physics;4/7/2008, Vol. 128 Issue 13, p134103 

    The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be...

  • Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface. Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Tew, David P. // Journal of Chemical Physics;Jun2008, Vol. 128 Issue 22, p224314 

    Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This...

  • A rare event sampling method for diffusion Monte Carlo using smart darting. Roberts, K.; Sebsebie, R.; Curotto, E. // Journal of Chemical Physics;2/2/2012, Vol. 136 Issue 7, p074104 

    We identify a set of multidimensional potential energy surfaces sufficiently complex to cause both the classical parallel tempering and the guided or unguided diffusion Monte Carlo methods to converge too inefficiently for practical applications. The mathematical model is constructed as a linear...

  • Excited Li and Na in Hen: Influence of the dimer potential energy curves. Dell'Angelo, David; Guillon, Grégoire; Viel, Alexandra // Journal of Chemical Physics;3/21/2012, Vol. 136 Issue 11, p114308 

    The X2Σ ground and the A2Π and B2Σ first two excited states of Li-He and Na-He are determined using high level complete active space self-consistent field-multireference configuration interaction ab initio method. The obtained potentials differ from the ones proposed by Pascale [Phys....

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics