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

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


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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...
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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)
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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.