Theoretical study on the transition properties of AlF
Potential energy curves of the X 1 Σ + and A 1 Π states of the AlF molecule are studied through the combination of the multi-reference configuration interaction (MRCI) approach and Davidson corrections (MRCI+Q). The AWCV5Z basis set is employed in the calculations. The transition dipole moments (TDM...
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| Published in: | Chinese physics B 2022-04, Vol.31 (5), p.53101-269 |
|---|---|
| Main Authors: | , , , , |
| Format: | Article |
| Language: | eng |
| Subjects: | |
| Online Access: | Get full text |
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| Summary: | Potential energy curves of the X
1
Σ
+
and A
1
Π states of the AlF molecule are studied through the combination of the multi-reference configuration interaction (MRCI) approach and Davidson corrections (MRCI+Q). The AWCV5Z basis set is employed in the calculations. The transition dipole moments (TDMs) of the A
1
Π ↔ X
1
Σ
+
transition are explored based on the AWCV5Z basis set and (4, 2, 2, 0) active space. The Schrödinger equation is solved via the LEVEL 8.2 program, and the vibrational levels and rotational constants of the X
1
Σ
+
and A
1
Π states are calculated. It is shown that the AlF molecule has high diagonal Franck–Condon factors (
f
00
= 0.9949 and
f
11
= 0.9854) and large Einstein coefficients for the transition of A
1
Π (
ν
′ = 0) ↔ X
1
Σ
+
(
ν
″ = 0). In addition, the radiative lifetimes of the vibrational levels are close to 10
−9
s for the A
1
Π state. The line intensities of the A
1
Σ (
ν
′ = 4 – 15) ↔ X
1
Σ
+
(
ν
″ = 0) transitions are also calculated. The calculated TDMs and transition probabilities in this work are credible and provide some guidance for the study of similar transitions, particularly for exploring interstellar space. |
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| ISSN: | 1674-1056 2058-3834 |