Fluorescence cross sections and electronic transition moments for the A 2Σ+→X 2Π transition in HCl+ by photoionization. Comparison with the ab initio calculations

1983 ◽  
Vol 79 (10) ◽  
pp. 4805-4810 ◽  
Author(s):  
Toshio Ibuki ◽  
Nobuyuki Sato ◽  
Suehiro Iwata
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cross Sections ◽  
Electronic Transition ◽  
Transition Moments

Long-range behavior of the transition dipole moments of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) based on ab initio calculations

2018 ◽  
Vol 20 (3) ◽  
pp. 1889-1896 ◽  
Author(s):  
E. A. Bormotova ◽  
S. V. Kozlov ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Long Range ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Transition Dipole Moments

The electronic transition dipole moments between the ground and excited states converging to the lowest three dissociation limits of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) were ab initio calculated and asymptotically analyzed at large internuclear distance.

Processus non réactifs dans les collisions H2 + H(2s) aux énergies thermiques

1990 ◽  
Vol 68 (2) ◽  
pp. 206-213
Author(s):  
B. Stern
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cross Section ◽  
Cross Sections ◽  
Differential Rotation ◽  
Collision Energy ◽  
Close Coupling ◽  
Interference Phenomenon ◽  
The Cross ◽  
Energy Surfaces

Ab initio calculations of energy surfaces of the system [Formula: see text] corresponding to dissociation into H(2s) + H2 (X, 1Σg+) and H(2p0) + H2(X) are presented. For a thermal collision energy (0,064 eV), multistate close-coupling calculations are performed. In relation to experiments in progress, elastic and inelastic differential rotation cross sections are shown. For the quenching of H(2s) by H2:[Formula: see text]the cross section is obtained from an interference phenomenon between the elastic amplitudes associated to the two molecular states related to the entrance and exit channels, respectively. After criticizing the models used for the collision, which are valid only for small scattering angles, improvements are proposed in conclusion.[Journal translation]

Multichannel quantum defect theory treatment of triplet gerade and ungerade d-symmetry levelsof H2 and its isotopomers

2001 ◽  
Vol 79 (2-3) ◽  
pp. 561-588 ◽  
Author(s):  
S C Ross ◽  
Ch. Jungen ◽  
A Matzkin
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Hydrogen Molecule ◽  
Quantum Defect ◽  
Companion Article ◽  
Quantum Defect Theory ◽  
Better Than

This work presents a systematic multichannel quantum defect theory (MQDT) analysis of the triplet d-symmetry levels of the hydrogen molecule. First, a new compilation of the best available experimental term values for these levels was prepared. Second, R-dependent quantum defect matrices for the 3Πu, 3Πg, and 3Δg states of H2 were obtained from ab initio potential-energy curves and used in an ab initio MQDT calculation of all known triplet d-symmetry rovibronic levels of H2, HD, and D2. For a few of these levels previous ab initio calculations have been reported. The agreement currently obtained is generally significantly better than that in previous work. Finally, the quantum defect matrices are used to calculate the electronic transition moments 3Πu [Formula: see text] 3Πg, 3Δg as functions of energy and internuclear distance, R, for application in a companion article. PACS Nos: 31.15Ar, 33.20Wr, 34.10+x, 34.80Kw

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