An analytical expression for the potential function ( extended-Rydberg function [11]) was based upon available data for re, We, cOeX . and De [12]. [Pg.73]

The AO basis is of VTZP quality plus diffuse s and p Rydberg functions. [Pg.2652]

A different scheme must be used for determining polarization functions and very diffuse functions (Rydberg functions). It is reasonable to use functions from another basis set for the same element. Another option is to use functions that will depict the electron density distribution at the desired distance from the nucleus as described above. [Pg.236]

Coombs and Pethica, 1985 Chen and Hamers, 1991a). The error caused by force and deformation is much larger than the difference between the Morse function and the Rydberg function. [Pg.193]

The MCSCF and the subsequent perturbation calculations were done using a 6-31+G basis set expanded by a set of spd Rydberg functions. Exponents of this additional gaussians were 0.032 and 0.028 for the s and p shells for the oxygen atom, and 0.023 and 0.021 for the carbon atom. For the d functions, a common value of 0.015 was chosen for both heavy atoms. [Pg.47]

The experimental ground-state geometry [138] was used with the molecule in the xy plane. ANO basis functions contracted as C,N/ Asl>pld, H/2sl/ , were used, supplemented with Islpld Rydberg functions in the cation charge centroid. The study of the electronic spectrum of imidazole involved tt— t7, 7t, and Rydberg states (in the gas [Pg.280]

MCSCF and the FOCI methods. The standard 6-31G(d,p) basis set [111] is used for all other calculations. To properly describe the excited states of thiophene, we have extended the basis set to include the Rydberg functions [Pg.75]

The SAC-CI method can be applicable to various kinds of molecular spectroscopy excitation, ionization and electron-attached states in high accuracy. First, we overview the excitation [51 -53] and ionization spectra [51,54] of five-membered ring compounds, furan and thiophene. For these spectra, pioneering theoretical spectroscopy was performed by the SAC-Cl method [51] and has been followed by many theoretical works [52,53,55-58]. Comparisons of our old and new calculations show the importance of using the sufficiently flexible basis sets with valence and Rydberg functions as well as the reliable theory for the accurate descriptions of these spectra. We also explain the spectroscopy of p-benzoquinone (p-BQ), its anion radical [59], and aniline [60]. [Pg.1106]

See also in sourсe #XX -- [ Pg.308 ]

See also in sourсe #XX -- [ Pg.82 ]

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