Ab Initio Potential Energy Surfaces for the Ground (X̃1A′) and Excited (Ã1A′′) Electronic States of HGeBr and the Absorption and Emission Spectra of HGeBr/DGeBr†

2009 ◽  
Vol 113 (26) ◽  
pp. 7314-7321 ◽  
Author(s):  
Sen Lin ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Energy Surfaces

scholarly journals Ab Initio Potential Energy Surfaces for Both the Ground (X̃1A′) and Excited (A∼1A′′) Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

2012 ◽  
Vol 2012 ◽  
pp. 1-20 ◽  
Author(s):  
Anyang Li ◽  
Sen Lin ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energy ◽  
Electronic States ◽  
Emission Spectra ◽  
Basis Set ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Energy Surfaces

Ab initio potential energy surfaces for the ground (X̃1A′) and excited (A˜A′′1) electronic states of HSiBr were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multireference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. The calculated vibrational energy levels of HSiBr and DSiBr of the ground and excited electronic states are in excellent agreement with the available experimental band origins. In addition, the absorption and emission spectra of HSiBr and DSiBr were calculated using an efficient single Lanczos propagation method and are in good agreement with the available experimental observations.

Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule

2000 ◽  
Vol 98 (23) ◽  
pp. 1925-1938 ◽  
Author(s):  
M. BOGGIO-PASQUA ◽  
A. I. VORONIN ◽  
PH. HALVICK ◽  
J.-C. RAYEZ ◽  
A. J. C. VARANDAS
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Energy Surfaces
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