AB INITIO PREDICTION OF SPECTROSCOPIC CONSTANTS OF CaN IN THE LOWEST ~2Π, ~4Σ~- , ~2Σ~-, AND ~4Π ELECTRONIC STATES: A POTENTIAL CANDIDATE FOR THE FIRST CALCIUM-BEARING INTERSTELLAR MOLECULE

KEISAKU ISHII; TETSUYA TAKETSUGU

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AB INITIO PREDICTION OF SPECTROSCOPIC CONSTANTS OF CaN IN THE LOWEST ~2Π, ~4Σ~- , ~2Σ~-, AND ~4Π ELECTRONIC STATES: A POTENTIAL CANDIDATE FOR THE FIRST CALCIUM-BEARING INTERSTELLAR MOLECULE

机译：〜2Π，〜4Σ〜-，〜2Σ〜-和〜4Π电子态最低的CaN光谱常数的从头算：含钙的第一个星际间分子的潜在候选者

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Spectroscopic constants for the lowest ~2Π, ~4Σ~-, ~2Σ~-, and ~4Π states of the CaN radical have been calculated by the multireference singles and doubles configuration interaction method, including Davidson's correction for quadruple excitations [MR-SDCI(+Q)], to aid in detection of the first Ca-bearing molecule in interstellar space. It is shown that the ~2Π state is the ground state of CaN and that the ~4Σ~- state is the first excited state, although their energy difference is very small (～493.4 cm~(-1)). This result is contrary to that for the isovalent species MgN. The calculated rotational constants for the ~2Π state are B_e = 10.767 GHz and B_0 = 10.731 GHz, while those for the ~4Σ~- state are B_e = 9.3807 GHz and B_0 = 9.3373 GHz.

机译：CaN自由基的最低〜2Π，〜4Σ〜-，〜2Σ〜-和〜4Π状态的光谱常数已通过多参考单重和双配相互作用方法计算，包括四重激发的戴维森校正[MR-SDCI（ + Q）]，以协助检测星际空间中第一个含Ca的分子。结果表明，〜2Π状态是CaN的基态，〜4Σ〜-状态是第一激发态，尽管它们的能量差很小（〜493.4 cm〜（-1））。该结果与等价物质MgN相反。〜2Π状态的计算旋转常数为B_e = 10.767 GHz和B_0 = 10.731 GHz，而〜4Σ〜-状态的旋转常数为B_e = 9.3807 GHz和B_0 = 9.3373 GHz。

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《The Astrophysical journal》 |2005年第2pt2期|p.L201-L204|共4页
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KEISAKU ISHII; TETSUYA TAKETSUGU;
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1. AB INITIO PREDICTION OF SPECTROSCOPIC CONSTANTS OF CaN IN THE LOWEST ~2Π, ~4Σ~- , ~2Σ~-, AND ~4Π ELECTRONIC STATES: A POTENTIAL CANDIDATE FOR THE FIRST CALCIUM-BEARING INTERSTELLAR MOLECULE [J] . KEISAKU ISHII, TETSUYA TAKETSUGU The Astrophysical journal . 2005,第2Pt2期

机译：〜2Π，〜4Σ〜-，〜2Σ〜-和〜4Π电子态最低的CaN光谱常数的从头算：含钙的第一个星际分子的潜在候选者
2. AB INITIO PREDICTION OF SPECTROSCOPIC CONSTANTS OF MgN IN X ~4Σ~- AND a ~2Π ELECTRONIC STATES: ANOTHER POTENTIAL CANDIDATE FOR A NEW Mg-BEARING INTERSTELLAR MOLECULE [J] . Keisaku Ishii, Tetsuya Taketsugu The Astrophysical journal . 2005,第1Pt2期

机译：X〜4Σ〜-和〜2Π电子态的MgN光谱常数的从头算：新的含Mg的星际分子的另一个电位候选离子
3. AB INITIO PREDICTION OF SPECTROSCOPIC CONSTANTS OF MgN IN X ~4Σ~- AND a ~2Π ELECTRONIC STATES: ANOTHER POTENTIAL CANDIDATE FOR A NEW Mg-BEARING INTERSTELLAR MOLECULE [J] . Keisaku Ishii, Tetsuya Taketsugu The Astrophysical journal . 2005,第1Pt2期

机译：X〜4Σ〜-和〜2Π电子态的MgN光谱常数的从头算预测：含Mg的新型星际分子的另一种可能的候选态
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AB INITIO PREDICTION OF SPECTROSCOPIC CONSTANTS OF CaN IN THE LOWEST ~2Π, ~4Σ~- , ~2Σ~-, AND ~4Π ELECTRONIC STATES: A POTENTIAL CANDIDATE FOR THE FIRST CALCIUM-BEARING INTERSTELLAR MOLECULE

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