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Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.

Hansen, Mikkel; Kongsted, Jacob LU ; Toffoli, Daniele and Christiansen, Ove LU (2008) In Journal of physical chemistry. A 112(36). p.8436-8445
Abstract
Zero-point vibrational contributions to indirect spin-spin coupling constants for N 2, CO, HF, H 2O, C 2H 2, and CH 4 are calculated via explicitly anharmonic approaches. Thermal averages of indirect spin-spin coupling constants are calculated for the same set of molecules and for C 2X 4, X = H, F, Cl. Potential energy surfaces have been calculated on a grid of points and analytic representations have been obtained by a linear least-squares fit in a direct product polynomial basis. Property surfaces have been represented by a fourth-order Taylor expansion around the equilibrium geometry. The electronic structure calculations employ density functional theory, and vibrational contributions to indirect spin-spin coupling constants are... (More)
Zero-point vibrational contributions to indirect spin-spin coupling constants for N 2, CO, HF, H 2O, C 2H 2, and CH 4 are calculated via explicitly anharmonic approaches. Thermal averages of indirect spin-spin coupling constants are calculated for the same set of molecules and for C 2X 4, X = H, F, Cl. Potential energy surfaces have been calculated on a grid of points and analytic representations have been obtained by a linear least-squares fit in a direct product polynomial basis. Property surfaces have been represented by a fourth-order Taylor expansion around the equilibrium geometry. The electronic structure calculations employ density functional theory, and vibrational contributions to indirect spin-spin coupling constants are calculated employing vibrational self-consistent-field and vibrational configuration-interaction methods. The performance of vibrational perturbation theory and various approximate variational calculations are discussed. Thermal averages are computed by state-specific and virtual vibrational self-consistent-field methods. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of physical chemistry. A
volume
112
issue
36
pages
8436 - 8445
publisher
The American Chemical Society
external identifiers
  • wos:000258980700028
  • pmid:18707069
  • scopus:52249124648
ISSN
1520-5215
DOI
10.1021/jp804306s
language
English
LU publication?
yes
id
3c1119b8-1e03-4da4-b1c0-f138050354df (old id 1223162)
date added to LUP
2008-10-16 16:33:00
date last changed
2017-08-27 04:56:53
@article{3c1119b8-1e03-4da4-b1c0-f138050354df,
  abstract     = {Zero-point vibrational contributions to indirect spin-spin coupling constants for N 2, CO, HF, H 2O, C 2H 2, and CH 4 are calculated via explicitly anharmonic approaches. Thermal averages of indirect spin-spin coupling constants are calculated for the same set of molecules and for C 2X 4, X = H, F, Cl. Potential energy surfaces have been calculated on a grid of points and analytic representations have been obtained by a linear least-squares fit in a direct product polynomial basis. Property surfaces have been represented by a fourth-order Taylor expansion around the equilibrium geometry. The electronic structure calculations employ density functional theory, and vibrational contributions to indirect spin-spin coupling constants are calculated employing vibrational self-consistent-field and vibrational configuration-interaction methods. The performance of vibrational perturbation theory and various approximate variational calculations are discussed. Thermal averages are computed by state-specific and virtual vibrational self-consistent-field methods.},
  author       = {Hansen, Mikkel and Kongsted, Jacob and Toffoli, Daniele and Christiansen, Ove},
  issn         = {1520-5215},
  language     = {eng},
  number       = {36},
  pages        = {8436--8445},
  publisher    = {The American Chemical Society},
  series       = {Journal of physical chemistry. A},
  title        = {Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.},
  url          = {http://dx.doi.org/10.1021/jp804306s},
  volume       = {112},
  year         = {2008},
}