HeNe+: resolution of an apparent disagreement between experiment and theory

Autor:	Jeonghee Seong, Mark P. McGrath, Nadine Halberstadt, Kenneth C. Janda
Rok vydání:	1999
Předmět:	Bond length Valence (chemistry) Chemistry Computational chemistry General Physics and Astronomy Physical and Theoretical Chemistry Bond energy Atomic physics Potential energy Ion
Zdroj:	Chemical Physics Letters. 314:501-507
ISSN:	0009-2614
Popis:	The potential energy curves for the valence states of the HeNe+ ion have been reinvestigated with the goal of resolving an apparent disagreement between experimental and theoretical values of the ground electronic state bond length and bond energy. It is found that the calculated rotational constants and vibrational spacings can be brought into accord with the experimental data by very slight adjustment of the long-range attractive parts of the calculated curves. Our recommended values for constants that represent the X state potential are: De=5200±200 cm−1, re=1.43±0.01 A and ωe=911±10 cm−1.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9cf5d28ea982478c51bc7ad57d23cc30 https://doi.org/10.1016/s0009-2614(99)01179-3 Zobrazit plný text záznamu Full Text from ScienceDirect