Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory
The reference interaction site model – self-consistent field (RISM-SCF) theory was applied to a series of polyatomic molecules in aqueous solution, including CH₄, NH₃, H₂O and HF. The bond order index, which characterizes the chemical bond, and its change by the solvation were studied by compariso...
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| Дата: | 2007 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2007
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/118701 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory / H. Sato, D. Yokogawa, S. Sakaki // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 373-380. — Бібліогр.: 14 назв. — англ. |
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irk-123456789-1187012017-06-01T03:05:50Z Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory Sato, H. Yokogawa, D. Sakaki, S. The reference interaction site model – self-consistent field (RISM-SCF) theory was applied to a series of polyatomic molecules in aqueous solution, including CH₄, NH₃, H₂O and HF. The bond order index, which characterizes the chemical bond, and its change by the solvation were studied by comparison with a dielectric continuum model. The change in the electronic structure was also associated with the solvation free energy. We find that the bond order indexes are not sensitive to the solvation effect even if the charge assigned to the atom is considerably changed. The distortion in the electronic energy is in proportion to the change in the solvation energy, showing that the linear response regime is a good expression of the solvation process examined here, in spite of solving the non-linear RISM-SCF equation. Теорiя базисної моделi взаємодiючих силових центрiв-самоузгоджене поле (RISM-SCF) застосована до серiї багатоатомних молекул у водному розчинi, включаючи CH₄, NH₃, H₂O i HF. Iндекс послiдовностi зв’язку, що характеризує хiмiчний зв’язок, та його змiна внаслiдок сольватацiї порiвнюються з результатами, отриманими в рамках моделi дiелектричного контiнiуму. Змiни в електроннiй структурi також обумовленi вiльною енергiєю сольватацiї. Показано, що iндекси послiдовностi зв’язку не є чутливими до сольватацiйного ефекту, навiть якщо приписуваний атому заряд суттєво змiнюється. Змiна електронної енергiї є пропорцiйна змiнi сольватацiйної енергiї та показує, що режим лiнiйного вiдгуку є добрим вираженням дослiджуваних сольватацiйних процесiв, незважаючи на нелiнiйний характер RISM-SCF рiвняння. 2007 Article Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory / H. Sato, D. Yokogawa, S. Sakaki // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 373-380. — Бібліогр.: 14 назв. — англ. 1607-324X PACS: 31.10.+z, 31.15.Ar, 31.15.Ne, 31.70.Dk, 33.15.Fm, 71.15.-m DOI:10.5488/CMP.10.3.373 http://dspace.nbuv.gov.ua/handle/123456789/118701 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
The reference interaction site model – self-consistent field (RISM-SCF) theory was applied to a series of
polyatomic molecules in aqueous solution, including CH₄, NH₃, H₂O and HF. The bond order index, which
characterizes the chemical bond, and its change by the solvation were studied by comparison with a dielectric
continuum model. The change in the electronic structure was also associated with the solvation free energy.
We find that the bond order indexes are not sensitive to the solvation effect even if the charge assigned to
the atom is considerably changed. The distortion in the electronic energy is in proportion to the change in
the solvation energy, showing that the linear response regime is a good expression of the solvation process
examined here, in spite of solving the non-linear RISM-SCF equation. |
| format |
Article |
| author |
Sato, H. Yokogawa, D. Sakaki, S. |
| spellingShingle |
Sato, H. Yokogawa, D. Sakaki, S. Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory Condensed Matter Physics |
| author_facet |
Sato, H. Yokogawa, D. Sakaki, S. |
| author_sort |
Sato, H. |
| title |
Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory |
| title_short |
Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory |
| title_full |
Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory |
| title_fullStr |
Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory |
| title_full_unstemmed |
Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory |
| title_sort |
polyatomic molecules in condensed phase: bond order index and solvation energy studied by rism-scf theory |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2007 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/118701 |
| citation_txt |
Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory / H. Sato, D. Yokogawa, S. Sakaki // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 373-380. — Бібліогр.: 14 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-10-18T20:32:44Z |
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2023-10-18T20:32:44Z |
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