The electronic spectrum of the fluoroborane free radical. I. Theoretical calculation of the vibronic energy levels of the ground and first excited electronic states

2009 ◽  
Vol 130 (16) ◽  
pp. 164309 ◽  
Author(s):  
Fumie X. Sunahori ◽  
Dennis J. Clouthier ◽  
Stuart Carter ◽  
Riccardo Tarroni
Keyword(s):  
Free Radical ◽  
Theoretical Calculation ◽  
Electronic Spectrum ◽  
Energy Levels ◽  
Electronic States ◽  
Excited Electronic States

Excited electronic states of 1, 3-butadiene

1955 ◽  
Vol 230 (1182) ◽  
pp. 322-330 ◽  
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Energy Levels ◽  
Electronic States ◽  
Interaction Method ◽  
Excited Electronic States ◽  
Configuration Interaction Method ◽  
Self Consistent ◽  
Electronic Wave Function ◽  
Orthogonal Set

Approximate self-consistent orbitals for excited electronic states of cis - and trans -1, 3- butadiene are obtained by a modification of Roothaan’s procedure, in the non-empirical π-electron approximation. The integrals used were evaluated by Parr & Mulliken for calculation of the ground-state electronic wave function. The effects of configuration interaction are calculated by an approximate method and compared with an exact calculation. Molecular orbitals have been obtained both with and without the auxiliary condition that spatial factors of both α and β spin-orbitals should be members of a single orthogonal set. Semiempirical values for the basic integrals, due to Pariser & Parr, have also been used to calculate the energies of excited states by the approximate configuration interaction method. Energy levels derived from the Pariser-Parr integrals are in close agreement with observed levels, which differ considerably from those calculated from the Parr-Mulliken non-empirical integrals.

Electronic spectrum of H2O+

1976 ◽  
Vol 54 (20) ◽  
pp. 2028-2049 ◽  
Author(s):  
H. Lew
Keyword(s):  
Emission Spectrum ◽  
Electronic Spectrum ◽  
Ground State ◽  
Energy Levels ◽  
Bond Distance ◽  
Electronic States ◽  
Wavelength Region ◽  
Astrophysical Interest ◽  
Vibrational Levels ◽  
Wave Numbers

Many bands of the [Formula: see text] electronic emission spectrum of H2O+, occurring in the wavelength region 4000–7500 Å, have been analyzed. These include bands that have been observed in the tails of comets. The wavelengths and wave numbers of all assigned lines are tabulated. Accurate rotational constants for the first three bending vibrational levels of the ground state are given, as well as energy levels in the upper and lower electronic states. The O—H bond distance and the H—O—H angle in the [Formula: see text] (0, 0, 0) level are found to be 0.9988 Å and 110.46° respectively. Some predicted microwave and infrared lines that may be of astrophysical interest are included.

Sign in / Sign up

Export Citation Format

Share Document