A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes-Reference-Cited by-同舟云学术

A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes

Published:2008-05-14 Issue:6 Volume:4 Page:967-973
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Del Bene Janet E.¹,Alkorta Ibon¹,Elguero José¹

Affiliation:

1. Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, and Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct800111j

Reference60 articles.

2. Spin–spin coupling constants of CO and N2

3. Nuclear spin-spin coupling constant of hydrogen molecule with deuterium (HD)

4. Transition moments and dynamic polarizabilities in a second order polarization propagator approach

5. Polarization propagator methods in atomic and molecular calculations

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