Filling of solvent shells about ions

Deakyne, Carol A.; Knuth, Dawn M.; Speller, C. V.; Meot‐Ner, Michael; Sieck, L. Wayne

doi:10.1016/0166-1280(94)80130-4

Cited by 6 publications

(19 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…There is some discussion in the literature as to the optimum level of calculation of binding energies for hydrogenbonded systems. 8 Comparison with experimental results is usually advisable. The most accurate experimental results for cluster binding energies are usually derived from HPMS.…”

Section: Resultsmentioning

confidence: 99%

“…Good agreement between calculated binding energies based on HF/4-31G# and HF/6-31+G * //HF/4-31G# and some other relatively higher levels (HF/4-31G * , 6-31G * , 6-31+G * , and 6-31G ** ) was reached. There is some discussion in the literature as to the optimum level of calculation of binding energies for hydrogen-bonded systems . Comparison with experimental results is usually advisable.…”

Section: Resultsmentioning

confidence: 99%

“…Vaporization energies (or binding energies) were calculated from the total energies, E T , using the following equations: for monomer evaporation (R = H, CH 3 ) and for dimer evaporation. The vaporization energies were converted into enthalpies of reaction via eq 5 (and its analogue for Δ H n , n - 2 ): The zero-point vibrational energies (ZPEs) and the translational (Δ E t 298 ), rotational (Δ E r 298 ), vibrational (Δ E v 298 ), and pressure volume work (Δ PV ) terms were obtained from thermochemical calculations of Gaussian 92. The ZPEs were corrected by a factor of 0.91.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Several of the studies were concerned with (H 2 O) n H + systems 7 and involved high-level ab initio calculations including electron correlation. Ab initio calculations were also performed in studies of (HCH) n (NH 3 ) m H + , 8 The ab initio method is a most efficient tool connecting quantum theory to experiments and providing a reliable theoretical framework. 17,18 However, results for hydrogen-bonded systems are sensitive to the basis set and method employed.…”

Section: Introductionmentioning

confidence: 99%

“…Several of the studies were concerned with (H 2 O) n H + systems and involved high-level ab initio calculations including electron correlation. Ab initio calculations were also performed in studies of (HCH) n (NH 3 ) m H + , (N 2 H 4 ) n H + , CH 3 O 2 + , (H 2 CO−H−OCX 2 ) + (X = H, F, Cl), (CH 3 −CHO−H−OCH−CH 3 ) + as well as(H 2 O) 21 H + …”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Ab Initio Calculations of Hydrogen-Bonded Carboxylic Acid Cluster Systems: Dimer Evaporations

and

Lifshitz

1996

J. Phys. Chem.

View full text Add to dashboard Cite

Ab initio calculations were performed on proton bound formic acid and acetic acid clusters, (RCOOH) n H + at various levels of theory. Three types of competitive structures were deduced: Open-chain structures are favored energetically for lower members (n e 5) of the cluster series, chains terminated with a cyclic dimer unit at one end for intermediate n and chains terminated by cyclic dimer units at both ends are favored for high n (n g 6). The computational results corroborate previously reported experimental results from this laboratory, according to which there is a changeover from monomer evaporation from clusters of low n to dimer evaporation at n g 6 for R ) H. Fairly good agreement was obtained between calculated and experimental binding energies.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Ab Initio Calculations of Hydrogen-Bonded Carboxylic Acid Cluster Systems: Dimer Evaporations

and

Lifshitz

1996

J. Phys. Chem.

View full text Add to dashboard Cite

show abstract

Reactions of H3O+(H2O)n and H+(H2O)n(CH3COCH3)m with CH3SCH3

Arnold

Thomas

Viggiano

1998

International Journal of Mass Spectrometry

View full text Add to dashboard Cite

Threshold Collision-Induced Dissociation of Proton-Bound Hydrazine and Dimethylhydrazine Clusters

McNary

Armentrout

2016

J. Phys. Chem. A

View full text Add to dashboard Cite

Threshold collision-induced dissociation (TCID) using a guided ion beam tandem mass spectrometer is performed on (NH)H where n = 2-4 and on the proton-bound unsymmetrical 1,1-dimethylhydrazine (UDMH) dimer complex. The primary dissociation pathway for all reactants consists of loss of a single hydrazine (or UDMH) molecule followed by the sequential loss of additional hydrazine molecules at higher collision energies for n = 3 and 4. The data were analyzed using a statistical model after accounting for internal and kinetic energy distributions, multiple collisions, and kinetic shifts to obtain 0 K bond dissociation energies (BDEs). These are also converted to values at room temperature by using a rigid rotor/harmonic oscillator approximation and theoretical molecular constants. Experimental BDEs are compared to theoretical BDEs determined at the B3LYP, M06, mPW1PW91, PBE0, MP2(full), and CCSD(T) levels of theory with and without empirical dispersion with a 6-311+G(2d,2p) basis set. The structures of all clusters are explored and exhibit extensive hydrogen bonding.

show abstract

Filling of solvent shells about ions

Cited by 6 publications

References 39 publications

Ab Initio Calculations of Hydrogen-Bonded Carboxylic Acid Cluster Systems: Dimer Evaporations

Ab Initio Calculations of Hydrogen-Bonded Carboxylic Acid Cluster Systems: Dimer Evaporations

Reactions of H3O+(H2O)n and H+(H2O)n(CH3COCH3)m with CH3SCH3

Threshold Collision-Induced Dissociation of Proton-Bound Hydrazine and Dimethylhydrazine Clusters

Contact Info

Product

Resources

About