Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1223162
- author
- Hansen, Mikkel ; Kongsted, Jacob LU ; Toffoli, Daniele and Christiansen, Ove LU
- organization
- publishing date
- 2008
- 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}}, }