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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| Veröffentlicht in: | Condensed Matter Physics |
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| Datum: | 2007 |
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Інститут фізики конденсованих систем НАН України
2007
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| Zitieren: | 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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Sato, H. Yokogawa, D. Sakaki, S. 2017-05-31T03:56:06Z 2017-05-31T03:56:06Z 2007 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 https://nasplib.isofts.kiev.ua/handle/123456789/118701 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. We acknowledge financial support by the Grant-in Aid for Scientific Research on Priority Areas “Water and biomoleculesh (430–18031019), and by the Grant-in Aid for Encouragement of Young Scientists (17750012), both from the Ministry of Education, Culture, Sports, Science and Technol- ogy (MEXT) Japan. HS also thanks Prof. Fumio Hirata for his continuous invaluable discussions. en Інститут фізики конденсованих систем НАН України Condensed Matter Physics Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory Багатоатомнi молекули в конденсованiй фазi: дослiдження теорiєю RISM-SCF iндекса послiдовностi зв’язку та енергiї сольватацiї Article published earlier |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| title |
Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory |
| spellingShingle |
Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory Sato, H. Yokogawa, D. Sakaki, S. |
| 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 |
| author |
Sato, H. Yokogawa, D. Sakaki, S. |
| author_facet |
Sato, H. Yokogawa, D. Sakaki, S. |
| publishDate |
2007 |
| language |
English |
| container_title |
Condensed Matter Physics |
| publisher |
Інститут фізики конденсованих систем НАН України |
| format |
Article |
| title_alt |
Багатоатомнi молекули в конденсованiй фазi: дослiдження теорiєю RISM-SCF iндекса послiдовностi зв’язку та енергiї сольватацiї |
| 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.
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.
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| issn |
1607-324X |
| url |
https://nasplib.isofts.kiev.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. |
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