Multireference‐CI calculations of radiative transition probabilities in C−2

1984 ◽  
Vol 80 (10) ◽  
pp. 5085-5088 ◽  
Author(s):  
Pavel Rosmus ◽  
Hans‐Joachim Werner
Keyword(s):  
Transition Probabilities ◽  
Radiative Transition ◽  
Ci Calculations

scholarly journals MCSCF-CI Calculations of Radiative Transition Probabilities of PH and PD

1986 ◽  
Vol 41 (5) ◽  
pp. 719-723 ◽  
Author(s):  
J. Senekowitsch ◽  
P. Rosmus ◽  
H. J. Wemer ◽  
M. Larsson
Keyword(s):  
Transition Probabilities ◽  
Dipole Moments ◽  
Radiative Lifetime ◽  
Radiative Transition ◽  
Vibrational States ◽  
Electronic Transition Moment ◽  
Vibrational Ground State ◽  
Moment Functions ◽  
Highly Correlated ◽  
Ci Calculations

Potential energy, dipole moment, and electronic transition moment functions for the A 3Πand X3Σ- states of PH have been calculated from highly correlated electronic wavefunctions. The electric dipole moments in the vibrational ground state of PH are calculated to be 0.637 Debye (A 3Π) and 0.403 Debye (X3Σ-). The predicted rates of spontaneous emission between low lying vibrational states of the X state lie in the range of 46 to 109 sec-1 (PH) and 12 to 30 sec-1 (PD). The calculated radiative lifetime of the v' = 0 level in the A 3Π state of 400 ns is lower by about 10 percent than the most recent experimental value. The classical intersection of the 5Σ- and the A 3Πstate has been calculated to lie between v' = 2 and 3 with an expected uncertainty of about 500 cm−1, whereas the onset of the rotationally dependent predissociation lies at v' = 0, J' = 11.

Infra-red chemiluminescence II. Spectroscopic data

1960 ◽  
Vol 258 (1295) ◽  
pp. 564-575 ◽  
Keyword(s):  
Transition Probabilities ◽  
Molecular Spectroscopy ◽  
Radiative Transition ◽  
Absorption Data ◽  
A Value ◽  
Interaction Factor ◽  
Infra Red ◽  
Rotational Distribution ◽  
Vibration Rotation ◽  
First Time

The technique described in part I has been used to obtain constants of interest in molecular spectroscopy. The vibration-rotation interaction factor, F for HCl has been evaluated from the infra-red emission spectrum. The critical parameter in F is θ = M 0 / M 1 r e , where M 0 and M 1 are the first two coefficients in the electric dipole moment expansion about the equilibrium internuclear distance r e . A value of θ = + 1.12 ± 0.18 has been obtained. It is shown that for molecules with θ = +1 the total band intensity in emission is independent of the rotational distribution in the vibrational state from which the emission occurs. This has been made use of in evaluating radiative transition probabilities. For the HCl v (3-1) transition a value for | R 3 1 | 2 (= 1.60 x 10 -4 debye 2 ) was obtained for the first time. The same method yields a value of | R 2 1 | 2 / | R 2 0 | 2 = 204, in good agreement with an earlier estimate from absorption data.

scholarly journals Theoretical research on radiative transition probabilities of 2p4f—2p3d for NⅡ

2007 ◽  
Vol 56 (10) ◽  
pp. 5715
Author(s):  
Shen Xiao-Zhi ◽  
Yuan Ping ◽  
Li Ji-Guang ◽  
Dong Chen-Zhong ◽  
Xie Lu-You ◽  
...  
Keyword(s):  
Transition Probabilities ◽  
Radiative Transition ◽  
Theoretical Research

An Investigation on the Fine Structure Levels in the Ground State Configuration for the Antimony Anion

2014 ◽  
Vol 69 (8-9) ◽  
pp. 397-402
Author(s):  
Leyla Özdemir ◽  
Sadiye Tuna
Keyword(s):  
Fine Structure ◽  
Ground State ◽  
Transition Probabilities ◽  
Relativistic Effects ◽  
Electric Quadrupole ◽  
Radiative Transition ◽  
Ground State Configuration ◽  
Hartree Fock ◽  
First Time ◽  
State Configuration

We have investigated the correlation, relativistic, and isotope shift effects on the fine structure levels in the ground state configuration for the antimony anion ( Sb-). Energies and radiative transition probabilities (for magnetic dipole, M1, and electric quadrupole, E2) have been obtained using the multiconfiguration Hartree-Fock method within the framework of the Breit-Pauli Hamiltonian. Therefore, the most important configuration interaction and relativistic effects have been included. Comparisons with other available works are presented. For some M1 and E2 lines the considered transition probabilities are reported for the first time

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