Theoretical Study of the vdW Complex Cd···N2
2008 ◽
Vol 73
(10)
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pp. 1357-1371
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Keyword(s):
The supermolecular CCSD(T) ab initio calculations of potential energy surface for the electronic ground state of van der Waals complex formed from a cadmium atom and a nitrogen molecule are presented. Our calculations indicate the bent orientation (Jacobi coordinates are rN-N = 1.10 Å, R = 4.53 Å, angle θ = 62°) of the van der Waals (vdW) system with a well depth of De = 73.3 cm-1. This well depth was shifted to the value of 76.7 cm-1 by systematical extension of mid-bond functions. The temperature dependences of the theoretical coefficient of diffusion were evaluated from the molecular dynamics and the Enskog-Chapman theory. The theoretical values at 273 K are compared with the available experimental data.
2005 ◽
Vol 70
(6)
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pp. 797-810
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Keyword(s):
2018 ◽
Vol 354
◽
pp. 71-82
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2000 ◽
Vol 78
(4)
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pp. 269-280
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Keyword(s):
1989 ◽
Vol 133
(2)
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pp. 438-460
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2003 ◽
Vol 217
(3)
◽
pp. 255-264
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2016 ◽
Vol 18
(37)
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pp. 26268-26274
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Keyword(s):
1997 ◽
Vol 271
(1-3)
◽
pp. 157-162
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Keyword(s):
1997 ◽
Vol 40
(4)
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pp. 342-347
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