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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
; ; and
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 (ACS)
external identifiers
  • wos:000258980700028
  • pmid:18707069
  • scopus:52249124648
  • pmid:18707069
ISSN
1520-5215
DOI
10.1021/jp804306s
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
3c1119b8-1e03-4da4-b1c0-f138050354df (old id 1223162)
date added to LUP
2016-04-01 14:40:20
date last changed
2023-01-04 05:58:24
@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 (ACS)}},
  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}},
  doi          = {{10.1021/jp804306s}},
  volume       = {{112}},
  year         = {{2008}},
}