High level ab initio studies of the excited states of sulfuric acid and sulfur trioxide

2003 ◽  
Vol 118 (16) ◽  
pp. 7226 ◽  
Author(s):  
Timothy W. Robinson ◽  
Daniel P. Schofield ◽  
Henrik G. Kjaergaard
Keyword(s):  
Sulfuric Acid ◽  
Ab Initio ◽  
Excited States ◽  
Sulfur Trioxide ◽  
High Level

scholarly journals Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia

2008 ◽  
Vol 8 (14) ◽  
pp. 4095-4103 ◽  
Author(s):  
T. Kurtén ◽  
V. Loukonen ◽  
H. Vehkamäki ◽  
M. Kulmala
Keyword(s):  
Sensitivity Analysis ◽  
Sulfuric Acid ◽  
Ab Initio ◽  
Acid Water ◽  
Ab Initio Methods ◽  
Free Energies ◽  
Ionic Clusters ◽  
The Difference ◽  
High Level ◽  
Formation Thermodynamics

Abstract. We have studied the structure and formation thermodynamics of dimer clusters containing H2SO4 or HSO4− together with ammonia and seven different amines possibly present in the atmosphere, using the high-level ab initio methods RI-MP2 and RI-CC2. As expected from e.g. proton affinity data, the binding of all studied amine-H2SO4 complexes is significantly stronger than that of NH3•H2SO4, while most amine-HSO4− complexes are only somewhat more strongly bound than NH3•HSO4−. Further calculations on larger cluster structures containing dimethylamine or ammonia together with two H2SO4 molecules or one H2SO4 molecule and one HSO4− ion demonstrate that amines, unlike ammonia, significantly assist the growth of not only neutral but also ionic clusters along the H2SO4 co-ordinate. A sensitivity analysis indicates that the difference in complexation free energies for amine- and ammonia-containing clusters is large enough to overcome the mass-balance effect caused by the fact that the concentration of amines in the atmosphere is probably 2 or 3 orders of magnitude lower than that of ammonia. This implies that amines might be more important than ammonia in enhancing neutral and especially ion-induced sulfuric acid-water nucleation in the atmosphere.

scholarly journals Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia

2008 ◽  
Vol 8 (2) ◽  
pp. 7455-7476 ◽  
Author(s):  
T. Kurtén ◽  
V. Loukonen ◽  
H. Vehkamäki ◽  
M. Kulmala
Keyword(s):  
Sensitivity Analysis ◽  
Sulfuric Acid ◽  
Ab Initio ◽  
Acid Water ◽  
Ab Initio Methods ◽  
Free Energies ◽  
Ionic Clusters ◽  
The Difference ◽  
High Level ◽  
Formation Thermodynamics

Abstract. We have studied the structure and formation thermodynamics of dimer clusters containing H2SO4 or HSO4− together with ammonia and seven different amines possibly present in the atmosphere, using the high-level ab initio methods RI-MP2 and RI-CC2. As expected from e.g. proton affinity data, the binding of all studied amine – H2SO4 complexes is significantly stronger than that of NH3•H2SO4, while most amine – HSO4− complexes are only somewhat more strongly bound than NH3•HSO4−. Further calculations on larger cluster structures containing dimethylamine or ammonia together with two H2SO4 molecules or one H2SO4 molecule and one HSO4− ion demonstrate that amines, unlike ammonia, significantly assist the growth of not only neutral but also ionic clusters along the H2SO4 co-ordinate. A sensitivity analysis indicates that the difference in complexation free energies for amine- and ammonia-containing clusters is large enough to overcome the mass-balance effect caused by the fact that the concentration of amines in the atmosphere is probably 2 or 3 orders of magnitude lower than that of ammonia. This implies that amines might be more important than ammonia in enhancing neutral and especially ion-induced sulfuric acid-water nucleation in the atmosphere.

Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activation

2018 ◽  
Vol 20 (17) ◽  
pp. 12278-12287 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Quantum Chemical ◽  
Molybdenum Oxides ◽  
Water Activation ◽  
Reaction With Water ◽  
High Level

Ground and excited states of the titled molybdenum oxides and their reaction with water were studied with high level quantum chemical methodologies.

Several excited states and thermochemical properties of PHn (n=1–3) – a high level ab initio study

1998 ◽  
Vol 228 (1-3) ◽  
pp. 31-38 ◽  
Author(s):  
Zhengting Gan ◽  
Kehe Su ◽  
Yubin Wang ◽  
Zhenyi Wen
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Thermochemical Properties ◽  
Ab Initio Study ◽  
High Level

Ab initio investigation of the ground and excited states of RuO+,0,− and their reaction with water

2020 ◽  
Vol 22 (28) ◽  
pp. 16072-16079 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Nuno M. S. Almeida ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Electronic States ◽  
Reaction With Water ◽  
High Level

High-level quantum chemical calculations reveal the electronic structure of low-lying electronic states of RuO0,±, and that the anion can activate the OH bond of water more readily.

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

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