Table 2 |
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Separated-atom behavior of the basis states. |
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| Basis functions |
Separated-atom limit |
Energy (a.u.) calculated at R = 50 a.u. |
Energy (a.u.) from Ref. [8] |
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| φ1 |
{1sA(1)1sB(2)} |
-3.98000 |
-3.97963 |
| φ2 |
[1sA(1)1sA(2) + 1sB(1)1sB(2)] |
-2.85176 |
-2.90335 |
| φ3 |
{1sB(1)2p+A(2)} - {1sA(1)2p+B(2)} |
-2.47999 |
-2.47978 |
| φ4 |
{1sA(1)2p+A(2)} - {1sB(1)2p+B(2)} |
-2.12229 |
-2.12363 |
| φ5 |
{1sA(1)2sB(2)} + {1sB(1)2sA(2)} |
-2.47442 |
-2.47978 |
| φ6 |
{1sA(1)2sA(2)} + {1sB(1)2sB(2)} |
-2.14028 |
-2.14576 |
| φ7 |
{1sB(1)2p0A(2)} - {1sA(1)2p0B(2)} |
-2.48001 |
-2.47978 |
| φ8 |
{1sA(1)2p0A(2)} - {1sB(1)2p0B(2)} |
-2.12226 |
-2.12363 |
| φ9 |
{1sB(1)3sA(2)} + {1sA(1)3sB(2)} |
-2.19596 |
-2.20201 |
| φ10 |
{1sA(1)3sA(2)} + {1sB(1)3sB(2)} |
-2.06322 |
-2.06109 |
| φ11 |
{1sB(1)3p0A(2)} - {1sA(1)3p0B(2)} |
-2.20189 |
-2.20201 |
| φ12 |
{1sA(1)3p0A(2)} - {1sB(1)3p0B(2)} |
-2.05084 |
-2.05495 |
| φ13 |
{1sB(1)3p+A(2)} - {1sA(1)3p+B(2)} |
-2.20140 |
-2.20201 |
| φ14 |
{1sA(1)3p+A(2)} - {1sB(1)3p+B(2)} |
-2.05377 |
-2.05495 |
| φ15 |
{1sA(1)1s+A(2)} - {1sB(1)1sB(2)} |
-2.85161 |
-2.90335 |
| φ16 |
{1sA(1)2p+B(2)} + {1sB(1)2p+A(2)} |
-2.47999 |
-2.47978 |
| φ17 |
{1sA(1)2p+A(2)} + {1sB(1)2p+B(2)} |
-2.12229 |
-2.12363 |
| φ18 |
{1sB(1)2sA(2)} - {1sA(1)2sB(2)} |
-2.47452 |
-2.47978 |
| φ19 |
{1sA(1)2sA(2)} - {1sB(1)2pB(2)} |
-2.14051 |
-2.14576 |
| φ20 |
{1sA(1)2p0B(2)} + {1sB(1)2p0A(2)} |
-2.47989 |
-2.47978 |
| φ21 |
{1sA(1)2p0A(2)} + {1sB(1)2p0B(2)} |
-2.12214 |
-2.12363 |
| φ22 |
{1sB(1)3sA(2)} - {1sA(1)3sB(2)} |
-2.19609 |
-2.20201 |
| φ23 |
{1sA(1)3sA(2)} - {1sB(1)3sB(2)} |
-2.06317 |
-2.06109 |
| φ24 |
{1sB(1)3p0A(2)} + {1sA(1)3p0B(2)} |
-2.20195 |
-2.20201 |
| φ25 |
{1sA(1)3p0A(2)} + {1sB(1)3p0B(2)} |
-2.05078 |
-2.05495 |
| φ26 |
{1sB(1)3p+A(2)} + {1sA(1)3p+B(2)} |
-2.20140 |
-2.20201 |
| φ27 |
{1sA(1)3p+A(2)} + {1sB(1)3p+B(2)} |
-2.05382 |
-2.05495 |
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Chaudhuri PMC Physics B 2009 2:2 doi:10.1186/1754-0429-2-2 |
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