Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Francisco B.C. Machado"'
Autor:
Jun Shen, Piotr Piecuch, Donald G. Truhlar, Orlando Roberto-Neto, Kaining Duanmu, Jared A. Hansen, Francisco B.C. Machado
Publikováno v:
The Journal of Physical Chemistry C. 120:13275-13286
Equilibrium geometries, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for neutral and singly charged magnesium clusters, Mgn0, ± 1, n = 1–7, have been computed using 39 exchange-correlation (XC) functionals i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3123c07039eff6c4611bd4e68165a8d3
https://doi.org/10.1021/acs.jpcc.6b03080
https://doi.org/10.1021/acs.jpcc.6b03080
Publikováno v:
Molecular Physics. 67:1129-1140
A potential energy curve and a dipole moment function are computed for the X 2Σ+ state of the BeF molecule using the multi-reference singles and doubles configuration interaction approach. Vibrationally averaged dipole moments, radiative transition
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f4cf60cddb85d21061af718a6bc483e
https://doi.org/10.1080/00268978900101681
https://doi.org/10.1080/00268978900101681
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 120:149-156
Potential energy curves, dipole moment functions, dipole moment expectation values, vibrational and rotational constants are computed for CH+ and CD+ with a configuration interaction wavefunction.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab45d6e98b5d6b94456f93f38202781b
https://doi.org/10.1016/0166-1280(85)85102-2
https://doi.org/10.1016/0166-1280(85)85102-2