Student or educator? Sign up with your school email and get 6 months of Pro free.
CoChat
Sign Up
Cited by 1,081

The DOI matches its Crossref record; 10 of the 10 references it cites were found in a registry or an index.

Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap

Pople, J. A., Segal, G. A.·1965·The Journal of Chemical Physics
DOI 10.1063/1.1701476
Open this paper in CoChat — free account

Abstract

The approximate self-consistent molecular orbital method with complete neglect of differential overlap (CNDO), described in Paper I, is used to calculate molecular orbitals for the valence electrons of diatomic and small polyatomic molecules. A small number of bonding parameters (β-resonance integrals) are chosen semiempirically so that the results are comparable to previous accurate LCAO—SCF wavefunctions for diatomic hydrides using a similar basis set. With this calibration, it is found that calculations on other diatomics and polyatomics lead to molecular orbitals and electron distributions in reasonable agreement with the full calculations where available. Although the new method is not yet successful in predicting bond lengths and dissociation energies, it does lead to the correct geometry, reasonable bond angles and bending force constants for the polyatomic molecules considered. It also gives calculated barriers to internal rotation for ethane, methylamine, and methanol which are in fair agreement with experiment.

Overview

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1063/1.1701476

Cites

10 of 10 references verified0 citation errors · 0 not checkable

Statistics

Verification

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Citations

Cites

Show all 10 references

Cited by

See all 1,081

Metadata

Authors
Pople, J. A., & Segal, G. A.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1965-11-15
Volume
43
Issue
10
Pages
S136-S151
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.1701476
OpenAlex
W2087138441
Cited by
1,081
References
10
FWCI
21.23
Type
journal article
Language
en
Open access
closed

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

How to cite

Cite CoChat for the checks on this page, and the paper for its own findings.

This page
CoChat. (2026). Citation check: Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap. https://app.cochat.ai/papers/10.1063/1.1701476
The paper
Pople, J. A., & Segal, G. A. (1965). Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap. The Journal of Chemical Physics. https://doi.org/10.1063/1.1701476

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.