|
ИСТИНА |
Войти в систему Регистрация |
ИПМех РАН |
||
Determination of accurate semiexperimental equilibrium structure of proline using efficient transformations of anharmonic force fields among the series of isotopologuesстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 3 мая 2017 г.
- Авторы: Natalja Vogt, Jean Demaison, Krasnoshchekov Sergey V., Stepanov Nikolay F., Heinz Dieter Rudolph
- Журнал: Molecular Physics
- Том: 115
- Номер: 8
- Год издания: 2017
- Издательство: Taylor & Francis
- Местоположение издательства: United Kingdom
- Первая страница: 942
- Последняя страница: 951
- DOI: 10.1080/00268976.2017.1292370
- Аннотация: The complete semiexperimental (SE) equilibrium structure of proline (45 degrees of freedom) is determined using the mixed estimation method. The cubic force fields for the parent and eight isotopologues of proline molecule are evaluated at the MP2-FC/cc-pVTZ level in Cartesian coordinates. The accuracy of the SE structure is verified by optimising the structurewith the CCSD(T) model and a basis set of quadruple-ζ quality. A significantly more accurate equilibrium structure of proline is obtained whencompared to the previous one. It is shownthat the employed technique is efficient for the determination of SE equilibrium structures of rather large molecules. A simple transformation of anharmonic force fields between normal coordinate and Cartesian coordinate representations is proposed. The suggested technique allows efficient evaluation of the rotation–vibration interaction constants for a number of isotopologues, once the cubic force field of any species is found either in normal or Cartesian coordinates.
- Добавил в систему: Краснощеков Сергей Вадимович
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|