Pitfalls for the Frozen-Core Approximation: Gaussian-2 Calculations on the Sodium Cation Affinities of Diatomic Fluorides-Reference-Cited by-同舟云学术

Pitfalls for the Frozen-Core Approximation: Gaussian-2 Calculations on the Sodium Cation Affinities of Diatomic Fluorides

Published:1998-07-01 Issue:30 Volume:102 Page:6138-6151
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Petrie Simon¹

Affiliation:

1. Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia; and School of Chemistry, University College, University of New South Wales, ADFA, Canberra, ACT 2600, Australia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp9802432

Reference38 articles.

1. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

2. Gaussian‐1 theory: A general procedure for prediction of molecular energies

3. Validity of additivity approximations used in GAUSSIAN‐2 theory

4. Gaussian‐2 theory using reduced Mo/ller–Plesset orders

5. Transition state structures and energetics using Gaussian‐2 theory

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