A First-Principles-Based Potential for the Description of Alkaline Earth Metals

<table class="table-group" id="tab2"><tr><td><table class="table"><tr><td class="thead-hr" colspan="7"><hr/></td></tr><tr class="thead"><td align="left">Parameter</td><td align="center"> Be-Be</td><td align="center"> Be-Mg</td><td align="center"> Be-Ca</td><td align="center"> Mg-Mg</td><td align="center"> Mg-Ca</td><td align="center"> Ca-Ca</td></tr><tr><td class="thead-hr" colspan="7"><hr/></td></tr><tr><td align="left"><span style="width: 11.325px;"><svg height="10.55" id="M29" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 11.325 10.55" width="11.325" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,10.55)">
<g transform="translate(72,-63.56)">
<text transform="matrix(1,0,0,-1,-71.95,63.61)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐴</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center"> 1.7943</td><td align="center">2.1964</td><td align="center"> 1.3955</td><td align="center">2.7232</td><td align="center"> 2.5646</td><td align="center"> 0.8815</td></tr><tr><td align="left"><span style="width: 7.7624998px;"><svg height="9.875" id="M30" style="vertical-align:-2.29482pt" version="1.1" viewbox="0 0 7.7624998 9.875" width="7.7624998" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.875)">
<g transform="translate(72,-64.1)">
<text transform="matrix(1,0,0,-1,-71.95,66.44)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑝</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center"> 4.2656</td><td align="center"> 2.0473</td><td align="center">3.5205</td><td align="center"> 2.8024</td><td align="center"> 2.0231</td><td align="center"> 3.3835</td></tr><tr><td align="left"><span style="width: 12.6px;"><svg height="11.075" id="M31" style="vertical-align:-3.25793pt" version="1.1" viewbox="0 0 12.6 11.075" width="12.6" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,11.075)">
<g transform="translate(72,-63.14)">
<text transform="matrix(1,0,0,-1,-71.95,66.44)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑟</tspan>
</text>
<text transform="matrix(1,0,0,-1,-66.85,63.31)">
<tspan style="font-size: 8.75px; " x="0" y="0">0</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center"> 2.0323</td><td align="center"> 1.4388</td><td align="center">2.3759</td><td align="center">1.8582</td><td align="center"> 1.7852</td><td align="center"> 3.9567</td></tr><tr><td align="left"><span style="width: 10.825px;"><svg height="10.175" id="M32" style="vertical-align:-2.53308pt" version="1.1" viewbox="0 0 10.825 10.175" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,10.175)">
<g transform="translate(72,-63.86)">
<text transform="matrix(1,0,0,-1,-71.95,66.44)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝜒</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center">−0.4088</td><td align="center"> 0.2066</td><td align="center">0.0913</td><td align="center">−0.0221</td><td align="center"> −0.1453</td><td align="center"> −0.5749</td></tr><tr><td align="left"><span style="width: 7.9124999px;"><svg height="9.875" id="M33" style="vertical-align:-2.29482pt" version="1.1" viewbox="0 0 7.9124999 9.875" width="7.9124999" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.875)">
<g transform="translate(72,-64.1)">
<text transform="matrix(1,0,0,-1,-71.95,66.44)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑞</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center">2.7536</td><td align="center">1.1548</td><td align="center">1.6065</td><td align="center">0.7203</td><td align="center">0.9789</td><td align="center"> 2.8282</td></tr><tr class="table-tr"><td colspan="7"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

Numerical values to four digits precision for the fitted Gupta potentials. All values in atomic units.

Journal of Atomic and Molecular Physics

tab2

Table 2

Table 2: A First-Principles-Based Potential for the Description of Alkaline Earth Metals 