Detection of spurious avoided crossings of potential energy curves

1979 ◽  
Vol 70 (6) ◽  
pp. 2958-2961 ◽  
Author(s):  
Tucker Carrington
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves ◽  
Avoided Crossings

scholarly journals Diabatic potential energy curves for the $$^4{\Pi} $$ states of SH

2021 ◽  
Vol 140 (6) ◽  
Author(s):  
D. O. Kashinski ◽  
J. Bohnemann ◽  
A. P. Hickman ◽  
D. Talbi
Keyword(s):  
Potential Energy ◽  
High Accuracy ◽  
Potential Energy Curves ◽  
Hamiltonian Matrix ◽  
Block Diagonalization ◽  
Diagonalization Method ◽  
Avoided Crossings ◽  
Diabatic Representation ◽  
Nuclear Geometry ◽  
Valence Mixing

AbstractWe present a diabatic representation of the potential energy curves (PECs) for the $$^4{{\Pi}} $$ 4 Π states of $$\mathrm {SH}$$ SH . Multireference, configuration interaction (MRCI) calculations were used to determine high-accuracy adiabatic PECs of both $$\mathrm {SH}$$ SH and $${\mathrm {SH}}^+$$ SH + from which the diabatic representation is constructed for $$\mathrm {SH}$$ SH . The adiabatic PECs exhibit many avoided crossings due to strong Rydberg-valence mixing. We employ the block diagonalization method, an orthonormal rotation of the adiabatic Hamiltonian, to disentangle the valence autoionizing and Rydberg $$^4\Pi $$ 4 Π states of $$\mathrm {SH}$$ SH by constructing a diabatic Hamiltonian. The diagonal elements of the diabatic Hamiltonian matrix at each nuclear geometry render the diabatic PECs and the off-diagonal elements are related to the state-to-state coupling. Care is taken to assure smooth variation and consistency of chemically significant molecular orbitals across the entire geometry domain.

Resonant x-ray Raman Scattering involving avoided crossings in the final-state potential-energy curves

2000 ◽  
Vol 62 (6) ◽  
Author(s):  
P. Sałek ◽  
R. Fink ◽  
F. Gel’mukhanov ◽  
M. Piancastelli ◽  
R. Feifer ◽  
...  
Keyword(s):  
Potential Energy ◽  
Raman Scattering ◽  
Potential Energy Curves ◽  
Final State ◽  
X Ray ◽  
State Potential ◽  
Avoided Crossings

Potential energy curves of low-lying states of HNO

1979 ◽  
Vol 66 (3) ◽  
pp. 523-526 ◽  
Author(s):  
Okio Nomura ◽  
Suehiro Iwata
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves

Potential energy curves of B(3π0+) and Y(O+) states of IBr

1976 ◽  
Vol 9 (12) ◽  
pp. 2091-2096 ◽  
Author(s):  
B Couillaud ◽  
A Ducasse ◽  
L Garrido ◽  
F Joly
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves
Sign in / Sign up

Export Citation Format

Share Document