The dimer (HCl)2: Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation
1979 ◽
Vol 44
(12)
◽
pp. 3458-3463
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Keyword(s):
Two stationary points have been investigated on the 4-31G SCF energy hypersurface of (HCl)2. It has been shown, in agreement with experiment, that only the quasilinear structure satisfies all criteria required for a real minimum. Small heat of reaction and the crucial role of entropy in the (HCl)2 formation suggest that the dimer (HCl)2, in contrast to (HF)2, represents a true van der Waals molecule. A very small energy difference between the two stationary points (minimum and saddle point) suggests a very high rate of interconversion between two possible structures of the quasilinear form. Common features of and differences between (HCl)2 and (HF)2 are pointed out.
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2018 ◽
Vol 51
(07)
◽
pp. 403-413
◽
Keyword(s):
2013 ◽
Vol 280
(1750)
◽
pp. 20122047
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Keyword(s):
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1976 ◽
Vol 34
◽
pp. 534-535
◽
1968 ◽
pp. 44-49
Keyword(s):
2020 ◽
Vol 11
(SPL1)
◽
pp. 259-261
Keyword(s):
2020 ◽
Vol 11
(SPL1)
◽
pp. 967-971
2018 ◽
Keyword(s):