The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl3using various three valence electron pseudopotentials for indium

1995 ◽  
Vol 102 (5) ◽  
pp. 2050-2062 ◽  
Author(s):  
Peter Schwerdtfeger ◽  
Thomas Fischer ◽  
Michael Dolg ◽  
Gudrun Igel‐Mann ◽  
Andreas Nicklass ◽  
...  
Keyword(s):  
Valence Electron ◽  
Ground States ◽  
Spectroscopic Constants ◽  
Electronic Ground

Millimeter- and submillimeter-wave spectra of AuCl and AuBr in the X1Σ+ electronic ground states

2003 ◽  
Vol 220 (2) ◽  
pp. 155-161 ◽  
Author(s):  
Toshiaki Okabayashi ◽  
Emi Yamazaki ◽  
Kazuhiro Tsukamoto ◽  
Mitsutoshi Tanimoto
Keyword(s):  
Ground States ◽  
Submillimeter Wave ◽  
Wave Spectra ◽  
Electronic Ground

Experimental Study of Low Energy e-O2 Collision Processes

1971 ◽  
Vol 26 (10) ◽  
pp. 1617-1625 ◽  
Author(s):  
F. Linder ◽  
H. Schmidt
Keyword(s):  
Angular Dependence ◽  
Cross Sections ◽  
Vibrational Excitation ◽  
Resonance Scattering ◽  
Spectroscopic Constants ◽  
Extended Model ◽  
Vibrational Levels ◽  
Electronically Excited ◽  
The Cross ◽  
Electronic Ground

Abstract Elastic scattering, vibrational excitation to v=1, 2, 3, 4 of the electronic ground state, and electronic excitation to the states a1Δ g and b1Σg+ of O2 have been measured in a crossed beam apparatus for collision energies from nearly 0 eV to 4 eV. Differential and integral cross sections have been determined and calibrated on an absolute scale. From 15 vibrational levels of O2-, which could be observed as resonances in the cross sections, the spectroscopic constants for the vibrational structure of O2- have been derived: ωe = 135 meV and ωeχe = 1 meV. The cross sections for vibrational excitation have the order of 10-18 cm2. eV for the larger resonance peaks. Detailed cross sections have been listed in Table 1. The half width of the resonance can be estimated to Γ ≈ 0.5 meV, which corresponds to a lifetime tof 10-12 sec for the O2- states. The angular dependence of pure resonance scattering is rather flat and not in accordance with the simplest theoretical model. An analysis of the angular dependence and of the rotational structure of the resonance in a somewhat extended model have been performed. - No electronically excited O2-states could be detected in the energy range up to 3 eV.

A simplified core pseudopotential model for use in valence-electron molecular SCF calculations

1978 ◽  
Vol 31 (12) ◽  
pp. 2571 ◽  
Author(s):  
E Nagy-Felsobuki ◽  
JB Peel
Keyword(s):  
Valence Electron ◽  
Ground States ◽  
Model Potential ◽  
Basis Sets ◽  
Bond Lengths ◽  
The Core ◽  
Orbital Energies ◽  
Scf Calculations

A molecular valence-electron-only model potential (VEOMP) method is proposed in which the core-valence interpenetration term is replaced by an exponential screening function and the core-valence orthogonality is represented by a pseudopotential term in which the required parametrization is minimized without compromising the effectiveness of the method. This model has been incorporated in the GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G minimum basis sets, are reported for the orbital energies and equilibrium bond lengths of the ground states of N2, PN and P2.

Electronic ground states of manganocene and 1,1'-dimethylmanganocene

1974 ◽  
Vol 96 (25) ◽  
pp. 7669-7674 ◽  
Author(s):  
Mary E. Switzer ◽  
Richard Wang ◽  
Michael F. Rettig ◽  
August H. Maki
Keyword(s):  
Ground States ◽  
Electronic Ground

Hyperfine Structure of the Electronic Ground States ofRb85andRb87

1962 ◽  
Vol 127 (2) ◽  
pp. 524-528 ◽  
Author(s):  
S. Penselin ◽  
T. Moran ◽  
V. W. Cohen ◽  
G. Winkler
Keyword(s):  
Hyperfine Structure ◽  
Ground States ◽  
Electronic Ground
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