Calculations of magnetic susceptibility of some molecules by the variational method using ab initio wave functions

dc.contributor.author	Aminova R.
dc.contributor.author	Zakirova G.
dc.date.accessioned	2018-09-17T21:41:39Z
dc.date.available	2018-09-17T21:41:39Z
dc.date.issued	1991
dc.identifier.issn	0166-1280
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/135314
dc.description.abstract	Calculations of magnetic susceptibility were carried out for H2O, CH4 NH3, PH3 and H2S using the variational method with non-empiric wave functions. It was established that the results are weakly sensitive to the basis set. It was shown that the results are comparable with the more precise results obtained by the coupled Hartree-Fock (CHF) method and agree well with experimental data. It should be noted that requirements to gauge invariance are considerably lower than in the CHF method. © 1991.
dc.relation.ispartofseries	Journal of Molecular Structure: THEOCHEM
dc.title	Calculations of magnetic susceptibility of some molecules by the variational method using ab initio wave functions
dc.type	Article
dc.relation.ispartofseries-issue	C
dc.relation.ispartofseries-volume	231
dc.collection	Публикации сотрудников КФУ
dc.relation.startpage	227
dc.source.id	SCOPUS01661280-1991-231--SID44949270300

Файлы в этом документе

Имя: SCOPUS01661280-19 ...

Размер: 64.63Kb

Формат: PDF

Публикации сотрудников КФУ Scopus [24551]
Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.