Title of article
Ab initio potential curves for the , and states of
Author/Authors
Banerjee، نويسنده , , Sandipan and Montgomery Jr.، نويسنده , , John A. and Byrd، نويسنده , , Jason N. and Michels، نويسنده , , H. Harvey and Côté، نويسنده , , Robin، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
5
From page
138
To page
142
Abstract
We report ab initio calculations of the X 2 Σ u + , A 2 Π u and B 2 Σ g + states of the Ca 2 + dimer. All electron CAS + MRCI calculations are performed for the X 2 Σ u + and B 2 Σ g + states, while valence CAS + MRCI calculations using an effective core potential are used to describe the A 2 Π u state. A double well is found in the B 2 Σ g + state. Spectroscopic constants, vibrational levels, transition moments and radiative lifetimes are calculated for the most abundant isotope of calcium ( 40 Ca ). The static dipole and quadrupole polarizabilities, and the leading order van der Waals coefficients are also calculated for all three states.
Journal title
Chemical Physics Letters
Serial Year
2012
Journal title
Chemical Physics Letters
Record number
1933443
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