English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
 Local TagsRelease HistoryDetailsSummary
  Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters

Dewar, M. J. S., & Thiel, W. (1977). Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters. Journal of the American Chemical Society, 99(15), 4899-4907. doi:10.1021/ja00457a004.

Item is

 

show all hide all

Basic

show hide
Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0029-07A7-2 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0029-186C-0
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Dewar, Michael J. S.1, Author
Thiel, Walter1, Author           
Affiliations:
1Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712 U.S.A., ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: The basic approximations of the MNDO (modified neglect of diatomic overlap) method are described including a semiempirical model for the two-center repulsion integrals. Parametric functions for the various terms in the MNDO Fock matrix are then chosen which contain atomic parameters only (no bond parameters). Using a nonlinear least-squares iterative optimization technique, numerical values of the parameters are determined for the elements H, C, N, O. Finally, the main differences between the MNDO and MINDO methods are discussed.

Details

show
hide
Language(s): eng - English
 Dates: 1976-10-271977-07-20
 Publication Status: Issued
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja00457a004
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of the American Chemical Society
  Other : J. Am. Chem. Soc.
  Abbreviation : JACS
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 99 (15) Sequence Number: - Start / End Page: 4899 - 4907 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870