Abstract
We present ab initio multireference configuration interaction (MRCI) calculations for the potential energy surfaces of HCCl in its three low-lying electronic states (X̃1 A′, ã3A″ and Ã1 A″), and for the spin-orbit coupling between the X̃ and ã states. The two singlet states become a degenerate 1Δ state in collinear geometries. The potential energy surfaces are interpolated from 6075 MRCI energy points. The final surfaces are slightly adjusted using a coordinate and energy scaling approach. The resulting T e value is 2122.0 cm-1 for ã3 A″ and 12209.8 cm-1 for Ã1 A″. Vibrational energy levels of DCCl and HCCl are computed for the three states taking into account the Renner-Teller effect and the spin-orbit coupling. The calculated vibronic energy levels are in good agreement with the available experimental values. It is found that the spin-orbit effect is pronounced in the X̃ and ã states.
| Original language | English |
|---|---|
| Pages (from-to) | 47-53 |
| Number of pages | 7 |
| Journal | Molecular Physics |
| Volume | 104 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Jan 10 2006 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
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Potential energy surfaces and vibrational energy levels of DCCl and HCCl in three low-lying states. / Yu, Hua Gen; Sears, Trevor J.; Muckerman, James.
In: Molecular Physics, Vol. 104, No. 1, 10.01.2006, p. 47-53.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Potential energy surfaces and vibrational energy levels of DCCl and HCCl in three low-lying states
AU - Yu, Hua Gen
AU - Sears, Trevor J.
AU - Muckerman, James
PY - 2006/1/10
Y1 - 2006/1/10
N2 - We present ab initio multireference configuration interaction (MRCI) calculations for the potential energy surfaces of HCCl in its three low-lying electronic states (X̃1 A′, ã3A″ and Ã1 A″), and for the spin-orbit coupling between the X̃ and ã states. The two singlet states become a degenerate 1Δ state in collinear geometries. The potential energy surfaces are interpolated from 6075 MRCI energy points. The final surfaces are slightly adjusted using a coordinate and energy scaling approach. The resulting T e value is 2122.0 cm-1 for ã3 A″ and 12209.8 cm-1 for Ã1 A″. Vibrational energy levels of DCCl and HCCl are computed for the three states taking into account the Renner-Teller effect and the spin-orbit coupling. The calculated vibronic energy levels are in good agreement with the available experimental values. It is found that the spin-orbit effect is pronounced in the X̃ and ã states.
AB - We present ab initio multireference configuration interaction (MRCI) calculations for the potential energy surfaces of HCCl in its three low-lying electronic states (X̃1 A′, ã3A″ and Ã1 A″), and for the spin-orbit coupling between the X̃ and ã states. The two singlet states become a degenerate 1Δ state in collinear geometries. The potential energy surfaces are interpolated from 6075 MRCI energy points. The final surfaces are slightly adjusted using a coordinate and energy scaling approach. The resulting T e value is 2122.0 cm-1 for ã3 A″ and 12209.8 cm-1 for Ã1 A″. Vibrational energy levels of DCCl and HCCl are computed for the three states taking into account the Renner-Teller effect and the spin-orbit coupling. The calculated vibronic energy levels are in good agreement with the available experimental values. It is found that the spin-orbit effect is pronounced in the X̃ and ã states.
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U2 - 10.1080/00268970500224689
DO - 10.1080/00268970500224689
M3 - Article
VL - 104
SP - 47
EP - 53
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 1
ER -