Ab initio potential energy and dipole moment surfaces of the F-(H2O) complex

Date

2014-02-05

Author

Kamarchik, Eugene
Toffolı, Danıele
Christiansen, Ove
Bowman, Joel M.

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

186
views

0
downloads

We present full-dimensional, ab initio potential energy and dipole moment surfaces for the F-(H2O) complex. The potential surface is a permutationally invariant fit to 16,114 coupled-cluster single double (triple)/aVTZ energies, while the dipole surface is a covariant fit to 11,395 CCSD(T)/aVTZ dipole moments. Vibrational self-consistent field/vibrational configuration interaction (VSCF/VCI) calculations of energies and the IR-spectrum are presented both for F-(H2O) and for the deuterated analog, F-(D2O). A one-dimensional calculation of the splitting of the ground state, due to equivalent double-well global minima, is also reported.

Subject Keywords

Instrumentation, Analytical Chemistry, Spectroscopy, Atomic and Molecular Physics, and Optics

URI

https://hdl.handle.net/11511/52092

Journal

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

DOI

https://doi.org/10.1016/j.saa.2013.04.076

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Monte Carlo simulation of transport from an electrothermal vaporizer Holcombe, James A.; Ertaş, Gülay (Elsevier BV, 2006-06-01) Monte Carlo simulations were developed to elucidate the time and spatial distribution of analyte during the transport process from an electrothermal vaporizer to an inductively coupled plasma. A time-of-flight mass spectrometer was employed to collect experimental data that was compared with the simulated transient signals. Consideration was given to analyte transport as gaseous species as well as aerosol particles. In the case of aerosols, the simulation assumed formation of 5 nm particles and used the Ein...
AN EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CONSTRUCTED FROM PAIR-INTERACTIONS Erkoç, Şakir (Springer Science and Business Media LLC, 1994-12-01) A new empirical potential energy function (PEF) is proposed, which is formed from pair-interactions only, and contains the many-body contributions; The PEF satisfies bulk cohesive energy and bulk stability condition. The PEF is parameterized for copper, silver, and gold elements in fee crystal structure. The elastic constants C-11 and C-12 and the bulk modulus of the elements are calculated, and the structural stability and energetics of microclusters containing 3 to 7 atoms of the same elements are investi...
Analysis of the Raman intensities near the phase transitions in ammonium halides Yurtseven, Hasan Hamit (Elsevier BV, 2008-12-01) This study concentrates on the temperature dependence of the Raman intensities for the lattice modes in ammonium halides (NH4Cl and NH4Br) close to phase transitions, We predict their intensities using the results of a shell model for the Raman polarizability within the framework of an Ising pseudospin-phonon coupled model.
Temperature dependence of the damping constant and the order parameter close to the lambda phase transitions in ammonium halides Yurtseven, Hasan Hamit (Elsevier BV, 2006-10-01) This study gives our calculation for the damping constant, using the expressions derived for an Ising pseudospin-phonon coupled system in the ammonium halides (NH4Cl and NH4Br). For this calculation of the damping constant, we use the temperature dependence of the order parameter calculated from the molecular field theory. We predict here the damping constants for the v(5) (174 cm(-1)) and v(5) (177 cm(-1)) Raman modes of NH4Cl and NH4Br, respectively, below T-lambda and compare them with our observed bandw...
BOUND-STATE ENERGIES FOR THE EXPONENTIAL COSINE SCREENED COULOMB POTENTIAL IKHDAIR, SM; Sever, Ramazan (Springer Science and Business Media LLC, 1993-09-01) The energy eigenvalues of bound states of an electron in the general exponential cosine screened Coulomb potential are obtained using the shifted 1/N expansion method. The energies for the states from 1s to 8k are calculated from six to eight significant figures. The energy eigenvalues for the 1s, 2s - 2p, 3s - 3d, and 4s - 4f states are also presented as a function of the screening parameter lambda. Results are compared with the ones obtained by other workers. The agreement reduces roughly for large lambda...

Citation Formats

E. Kamarchik, D. Toffolı, O. Christiansen, and J. M. Bowman, “Ab initio potential energy and dipole moment surfaces of the F-(H2O) complex,” SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, pp. 59–62, 2014, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52092.