Optimization of core-valence states of molecules / R. R. Valiev [et al.]
Уровень набора: Molecular PhysicsЯзык: английский.Страна: .Резюме или реферат: 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..Примечания о наличии в документе библиографии/указателя: [References: p. 258-259 (31 tit.)].Тематика: электронный ресурс | труды учёных ТПУ | оптимизация | ядра | валентные состояния | молекулы | электроны Ресурсы он-лайн:Щелкните здесь для доступа в онлайн | Щелкните здесь для доступа в онлайнНет реальных экземпляров для этой записи
Title screen
[References: p. 258-259 (31 tit.)]
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.
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