D3h symmetry adapted correlated three center wave functions of the ground and the first five excited states of H3+

The 1A1′,3E′,1E′,3A1′,1A2′,3A2′ representing the ground and the five excited states, which have the common character of being symmetrical with respect to reflection on the plane of the equilateral triangular H3+ molecule, are determined by an original three center wave function constructed by the use of the irreducible representations of the D3h point group. In contrast to past large one center or linear combinations of atomic orbitals functions, our model has the advantage of being well adapted to all internuclear distances, with limited number of basis functions including the electron-electron term. Our functions satisfy, by their nature, the triangular geometry of the molecule and thus permit the study the asymptotic behavior of the potential energy curves of the fundamental and excited levels for which, new experimental and theoretical results are needed to confirm astronomical observations. The results of this work and the implementation of the computational techniques employed opens the way to further studies on complex three center systems. © 2020 Elsevier B.V.

Авторы
Chuluunbaatar O. 1, 2 , Obeid S.3 , Joulakian B.B.3 , Gusev A.A. 1, 4 , Krassovitskiy P.M. 1, 5 , Sevastianov L.A. 1, 6
Издательство
Elsevier
Язык
Английский
Статус
Опубликовано
Номер
137304
Том
746
Год
2020
Организации
  • 1 Joint Institute for Nuclear Research, Dubna, Moscow Region 141980, Russian Federation
  • 2 Institute of Mathematics and Digital Technologies, Mongolian Academy of Sciences, Ulaanbaatar, 13330, Mongolia
  • 3 Université de Lorraine, LPCT (UMR CNRS 7019), 1 bld Arago, bat. ICPM 57078, Metz Cedex 3, France
  • 4 Dubna University, Dubna, Moscow Region 141980, Russian Federation
  • 5 Institute of Nuclear Physics, Almaty, 050032, Kazakhstan
  • 6 Peoples’ Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation
Ключевые слова
D3h symmetry; Electronic structure of equilateral triangular H3+ molecule; Three center wave functions
Дата создания
02.11.2020
Дата изменения
02.11.2020
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/64812/