Computational studies of atmospheric chemistry species

Almeida, Wagner B. De; Slanina, Zdenêk

doi:10.1016/0166-1280(93)87021-5

Cited by 6 publications

(2 citation statements)

References 33 publications

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“…This means that the cur va ture of the LJ curve near the min i mum is quite cru cial. So it is not unex pected at all that the use of ab in itio k s val ues within the PD-LJ ap proach may no give so good re sults as the supermolecule ap proach, as shown for the N 2 ...O 2 heterodimer 50 . The rea son is that, as pointed out by Simandiras et al 51 , very large ba sis sets in clud ing f functions are needed in or der to re pro duce ac cu rately har monic fre quen cies.…”

Section: Re Sults and Discussionsmentioning

confidence: 99%

On the use of the pseudo-diatomic model for experimental evaluation of stabilization energies of weakly bound molecular complexes

Almeida¹

1997

J. Braz. Chem. Soc.

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Energias de estabilização para complexos moleculares fracamente ligados, relativas aos monomeros isolados, tem sido determinadas experimentalmente através do modelo pseudo-diatômico (PD) o qual faz uso de um potencial do tipo Lennard-Jones 6-12 (LJ), aqui denominado modelo PD-LJ. Este método utiliza da dos espectroscópicos para avaliar a profundidade do poço de potencial para sistemas fracamente ligados. Neste trabalho é mostrada uma comparação sistemática en tre valores experimentais de energias de estabilização disponíveis na literatura e calculados à nível ab in itio para uma série de complexos binários, objetivando avaliar a eficácia do modelo PD-LJ.Sta bi li za tion en er gies of weakly bound mo lec u lar com plexes, rel a tive to the iso lated mono mers con stit u ents, have been eval u ated ex per i men tally us ing the pseudo-diatomic (PD) model em ploy ing a Lennard-Jones 6-12 po ten tial (LJ), here de nom i nated the PD-LJ model. This method uses spec tro scopic data to es ti mate the po ten tial depth of weakly bound spe cies. In this work we re port a sys tem atic com par i son be tween high level ab in itio sta bi li za tion en ergy val ues and the re spec tive ex per i men tal data avail able for a se ries of bi nary com plexes, aim ing to as sess the efficaciousness of the PD-LJ model. Key words : sta bi li za tion en ergy, weakly bound com plexes, ab in itio , pseudo-diatomic model In tro duc tionThe sub ject of weakly bound mo lec u lar com plexes has at tracted the at ten tion of many experimentalists and the o reti cians and, con se quently, this re search field has grown con sid er ably over the past years. Ex per i men tal stud ies on such mo lec u lar sys tems, mainly dimeric and trimeric species, have been con ducted in the gas phase with struc tural and en ergy data be ing ob tained through the aid of in fra red (IR) and mi cro wave spectroscopies. The sam ple is usu ally pro duced in a su per sonic ex pan sion of the mix ture of the mono mers where the for ma tion of small mo lec u lar as so ci ations, mainly bi nary and ter nary com plexes, are de tected. The ex per i ments are con ducted at low tem per a ture and pres sure con di tions. Ex per i men tal in ves ti ga tions on a num ber of gas phase dimers have been ac com plished us ing pulsed-nozzle Fou rier-transform mi cro wave spec tros copy.In many cases the ge om e try of the com plex is unambiguosly de ter mined by the experimentalists. The exper i men tal de ter mi na tion of mo lec u lar prop er ties for weakly bound com plexes through spec tro scopic techniques has been well doc u mented. On the other side the o ret i cal stud ies of weakly bound spe cies have been in creas ingly re ported in the lit er a ture. Re views on the the o ret i cal ap proaches and pro gresses achieved in this field are given in Refs. 6-10. For a more recent re view of the pres ent sta tus of the o ret i cal stud ies of mo lec u lar as so ci a tions see Ref. 1. One-electron prop er ties like elec tric field gra di ent, have been found to be very sat ...

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Section: Re Sults and Discussionsmentioning

confidence: 99%

On the use of the pseudo-diatomic model for experimental evaluation of stabilization energies of weakly bound molecular complexes

Almeida¹

1997

J. Braz. Chem. Soc.

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“…A number of ab initio studies have been reported on the pair potentials and potential energy surfaces of N 2 and O 2 dimers. − Far fewer describe calculations of the (N 2 )(O 2 ) heterodimer. − Calculations indicate that there are several structural forms of these dimers, as shown in Figure . There are two T structures for (N 2 )(O 2 ) in which the O 2 or N 2 moiety is positioned along the C 2 symmetry axis.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics of the van der Waals Dimers of O₂, N₂ and the Heterodimer (N₂)(O₂) and Their Presence in Earth’s Atmosphere

Halpern

2023

J. Phys. Chem. A

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ChemInform Abstract: Computational Studies of Atmospheric Chemistry Species. Part 7. An ab initio Study of the N2×××O2 Heterodimer.

Almeida¹,

Slanina²

1993

ChemInform

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Computational studies of atmospheric chemistry species

Cited by 6 publications

References 33 publications

On the use of the pseudo-diatomic model for experimental evaluation of stabilization energies of weakly bound molecular complexes

On the use of the pseudo-diatomic model for experimental evaluation of stabilization energies of weakly bound molecular complexes

Thermodynamics of the van der Waals Dimers of O₂, N₂ and the Heterodimer (N₂)(O₂) and Their Presence in Earth’s Atmosphere

ChemInform Abstract: Computational Studies of Atmospheric Chemistry Species. Part 7. An ab initio Study of the N2×××O2 Heterodimer.

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Computational studies of atmospheric chemistry species

Cited by 6 publications

References 33 publications

On the use of the pseudo-diatomic model for experimental evaluation of stabilization energies of weakly bound molecular complexes

On the use of the pseudo-diatomic model for experimental evaluation of stabilization energies of weakly bound molecular complexes

Thermodynamics of the van der Waals Dimers of O2, N2 and the Heterodimer (N2)(O2) and Their Presence in Earth’s Atmosphere

ChemInform Abstract: Computational Studies of Atmospheric Chemistry Species. Part 7. An ab initio Study of the N2×××O2 Heterodimer.

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Thermodynamics of the van der Waals Dimers of O₂, N₂ and the Heterodimer (N₂)(O₂) and Their Presence in Earth’s Atmosphere