Application of self-consistent-fieldab initiocalculations to organic molecules

Autor:	Cornelis Altona, C.E. Blom
Rok vydání:	1976
Předmět:	Force constant Materials science Field (physics) Biophysics Ab initio Condensed Matter Physics Scale factor Cyclopropane chemistry.chemical_compound chemistry Propane Ab initio quantum chemistry methods Physical chemistry Physical and Theoretical Chemistry Molecular Biology Basis set
Zdroj:	Molecular Physics. 31:1377-1391
ISSN:	1362-3028 0026-8976
Popis:	The complete GVFF of ethane, propane and cyclopropane has been calculated from ab initio energies using an extended (4–31G) basis set. A scale factor method was developed to scale down the ab initi...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3ba25c6f4bb549b194611b924b5bbda2 https://doi.org/10.1080/00268977600101081 Zobrazit plný text záznamu