Optimization of core-valence states of molecules; Molecular Physics; Vol. 115, № 1-2

Optimization of core-valence states of molecules; Molecular Physics; Vol. 115, № 1-2

Bibliographic Details
Parent link:Molecular Physics
Vol. 115, № 1-2.— 2017.— [P. 252-259]
Corporate Author: Национальный исследовательский Томский политехнический университет (ТПУ) Институт физики высоких технологий (ИФВТ) Кафедра общей химии и химической технологии (ОХХТ)
Other Authors: Valiev R. R. Rashid Rinatovich, Eland J.H.D., Feifel R., Hans A. Agren
Summary:Title screen
Core-valence double-electron ionisation spectra of a few small molecules - carbon monoxide, ammonia, methyl fluoride and thiophene - are presented and analysed using the self-consistent field algorithm introduced by Hans Jørgen Jensen 30 years ago. It confirms the utility of this algorithm, frequently employed to obtain stable and sharp convergence of wave functions for the benefit of calculations of a great variety of molecular properties, thus also for optimisation of core-valence states and for the interpretation of the corresponding spectra.
Language:English
Published: 2017
Subjects:
электронный ресурс
труды учёных ТПУ
оптимизация
ядра
валентные состояния
молекулы
электроны
Online Access:http://www.tandfonline.com/doi/pdf/10.1080/00268976.2016.1266054?needAccess=true
http://dx.doi.org/10.1080/00268976.2016.1266054
Format: Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=653230

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