New efficient pecS-n (n = 1, 2) basis sets for quantum chemical calculations of 31P NMR chemical shifts
- 3 July 2023
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 25 (28) , 18728-18741
Abstract
New efficient pecS-n (n = 1, 2) basis sets for phosphorus atom have been generated with modern PEC method. The new basis sets are moderate in size and demonstrate very good accuracy in the quantum chemical calculations of 31P NMR chemical shifts.Keywords
This publication has 103 references indexed in Scilit:
- A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basisThe Journal of Chemical Physics, 2012
- Prediction of 31P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis SetsPhosphorus, Sulfur, and Silicon and the Related Elements, 2011
- Calculations of 31P Magnetic Shielding Constants of Derivatives of Betaine and Phosphine Molecules Dissolved in Different Solvents by Using Supermolecular Model and Combined Methods of Quantum Chemistry and Molecular MechanicsApplied Magnetic Resonance, 2011
- Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representationThe Journal of Chemical Physics, 2009
- Nuclear shielding constants by density functional theory with gauge including atomic orbitalsThe Journal of Chemical Physics, 2000
- The Newton‐Raphson methodInternational Journal of Mathematical Education in Science and Technology, 1995
- The organic chemistry of phospholesChemical Reviews, 1988
- A basis set study of the NMR chemical shift in PH3The Journal of Chemical Physics, 1986
- The nuclear magnetic resonance spectra of phosphabenzene, arsabenzene, and stibabenzeneJournal of the American Chemical Society, 1976
- General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluationThe Journal of Chemical Physics, 1973