H3+: Geometry dependence of electronic properties

Autor:	R. N. Porter, G. D. Carney
Rok vydání:	1974
Předmět:	Hamiltonian matrix Chemistry Ab initio General Physics and Astronomy Geometry Configuration interaction Dipole symbols.namesake Fourier analysis Quadrupole symbols Physical and Theoretical Chemistry Atomic physics Wave function Morse potential
Zdroj:	The Journal of Chemical Physics. 60:4251-4264
ISSN:	1089-7690 0021-9606
Popis:	As the first step to the ab initio calculation of the vibration‐rotation spectrum of the H3+ ion, we present results of configuration‐interaction calculations of the potential‐energy surface and the geometry‐dependent electric dipole and quadrupole moments for the ground electronic state. Interpolation on the potential‐energy surface, required for setting up the Hamiltonian matrix for nuclear motion, is facilitated by use of generalized Morse functions and Fourier analysis. An analysis of the equilibrium geometry and harmonic force constants is based upon the present and previous calculations. We conclude that H3+ has its potential minimum in an equilateral geometry with bond distances of 1.65 a.u. and harmonic frequencies ωA=3471 cm−1 and ωE=2814 cm−1.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f436424326fd22a2dda8a586003a0cfd https://doi.org/10.1063/1.1680896 Zobrazit plný text záznamu