The ionization energy of KO2(X̃2A2) and dissociation energies of KO2 and KO2+

2002 ◽  
Vol 363 (1-2) ◽  
pp. 139-144 ◽  
Author(s):  
Edmond P.F Lee ◽  
Timothy G Wright
Keyword(s):  
Ionization Energy ◽  
Dissociation Energies

Ionization energy of KOH and the dissociation energies of KOH and KOH+

2003 ◽  
Vol 101 (3) ◽  
pp. 405-412 ◽  
Author(s):  
EDMOND P. F. LEE ◽  
TIMOTHY G. WRIGHT
Keyword(s):  
Ionization Energy ◽  
Dissociation Energies

The Dissociation Energy of the Benzene - Argon van der Waals Complex Determined by Velocity Map Imaging

2003 ◽  
Vol 56 (4) ◽  
pp. 275 ◽  
Author(s):  
Rebecca K. Sampson ◽  
Warren D. Lawrance
Keyword(s):  
Dissociation Energy ◽  
Ionization Energy ◽  
Van Der Waals ◽  
Velocity Map Imaging ◽  
Neutral Complex ◽  
Van Der Waals Complex ◽  
Dissociation Energies

The technique of velocity map imaging has been used to determine the dissociation energy of the C6H6+–Ar van der Waals complex. From the change in the ionization energy between the complex and free benzene and the spectroscopic shift of the S1←S0 transition, the dissociation energies in the S0 and S1 states of the neutral complex were determined, being 314 ± 7 and 335 ± 7 cm−1 for the S0 and S1 states of the neutral complex, respectively, and 486 ± 5 cm−1 for the cation ground (D0) state.

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>

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