Charge distributions and chemical effects. XXII. On the partitioning of molecular energies and the relationships between energy components

Fliszár, Sándor; Béraldin, M.-T.

doi:10.1063/1.439267

Cited by 11 publications

(7 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Using theorem, does not require that the "constant" in eq. [9] be necessarily the same for all molecules. This azk = (l/ok)aZk* + Zk*a(l/ok) point is examined by means of the E/CkZk7 results (from eq.…”

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

“…It is also true, on the other hand, that with an appropriate empirical choice of a single y for all molecules, and of an accordingly determined constant E/CkZkY ratio, it still remains possible to use eq. [9] as a reasonable simple first I approximation. The merits of such an approach are discussed elsewhere (3).…”

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

“…eq. [9], i.e., ultimately, the validity of the Parr-Gadre introducing this multiplier. Using theorem, does not require that the "constant" in eq.…”

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

“…This observation suggests that the "constant" of eq. [9] possibly represents in each case an appropriate "average" depending on the composition of the molecule, an idea which is exploited as follows in a simple way. Let us define a "screening factor" ok for each atom k of the molecule which transforms the nuclear [I 11 zk(aE/azk) = ukZk* (aE/azk*) where…”

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

“…[9], assuming that the "constant" and y are not functions of Z,, Z,, ... , and using eq. [8] to give eq.…”

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

See 4 more Smart Citations

Charge distributions and chemical effects. XXV. On the homogeneity of total molecular energies and the relationships between electronic, orbital, and total energies

Fliszár¹,

Foucrault²,

Béraldin³

et al. 1981

Can. J. Chem.

Self Cite

View full text Add to dashboard Cite

. Can. J. Chem. 59, 1074 (1981). With the definition of a "screening factor" o, transforming the nuclear charge Z, of an atom k into an "effective" nuclear charge Zk* = Z,ok, the total energy E = E(Z,*, Zl*, ...) of a molecule at equilibrium can be expressed as a homogeneous function of degree yla in Z,*, Zl*, ..., i.e. E = -C,Z,'~/~, wherea is theaverage ofthe a,'s (a, = a InZ,a,la In Z,) and y = (Vne + 2Vnn)/E isafunction of the nuclear-electronic, nuclear-nuclear, and total energies. Molecular energies calculated in this manner agree within 0.045% (average deviation) with their SCF counterparts. The sums of the orbital energies are correctly predicted from the equation xvigurb = (3 -y)E. A separation of the individual nuclear-electronic and nuclear-nuclear contributions to the total potential energy V(k, mol)of eachnucleus k indicates that the K , m ' l L f a~t~r~ of theenergy formula E = &KkmU1V(k, mol) are constant for each typeof atom, thus stressing the basic homogeneity of the total energy rather than of the electronic energy only. They function, which is the inverse of the molecular average of the Kkm""s, can be estimated in a simple way from atomic data. = (3 -y ) E La separation des contributions noyau-electron et noyau-noyau I'knergie potentielle totale V(k, mol) de chaque noyau k revele que les facteurs Kkm"' de la formule E = 1 , KkmU1V(k, mol) sont des constantes pour chaqueespece atornique, en confirmant ainsi I'hommogeneite de I'energie totale plut8t que celle de 1'6nergie electronique seulement. La fonction y, qui est I'inverse de la moyenne moleculaire des facteurs Kkm0', peut Ctre facilement deduite a partir de donnkes atomiques.

show abstract

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

“…eq. [9], i.e., ultimately, the validity of the Parr-Gadre introducing this multiplier. Using theorem, does not require that the "constant" in eq.…”

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

“…[9], assuming that the "constant" and y are not functions of Z,, Z,, ... , and using eq. [8] to give eq.…”

Section: Numerical Applications Of Equations [7] and [8]mentioning

confidence: 99%

See 3 more Smart Citations

Charge distributions and chemical effects. XXV. On the homogeneity of total molecular energies and the relationships between electronic, orbital, and total energies

Fliszár¹,

Foucrault²,

Béraldin³

et al. 1981

Can. J. Chem.

Self Cite

View full text Add to dashboard Cite

show abstract

Mini‐invasive strategy in acute coronary syndromes: Direct coronary stenting using 5 Fr guiding catheters and transradial approach

Hamon

Sabatier

Zhao

et al. 2002

Cathet Cardio Intervent

View full text Add to dashboard Cite

The purpose of this study was to assess the feasibility and safety of direct coronary stenting in acute coronary syndromes using 5 Fr guiding catheters by transradial approach. A series of 119 patients with an acute coronary syndrome (unstable angina, n = 55; acute myocardial infarction, n = 45; recent acute myocardial infarction, n = 19) explored by transradial approach and eligible for direct stenting were included. A large proportion of patients (52%) was treated during the procedure by platelet IIb/IIIa receptor blockade. Only Medtronic 5 Fr guiding catheters were used in this study. Direct coronary stenting was attempted in all 119 highly selected patients. Failure of direct stenting was observed in only five cases (3.9%) and the stent successfully retrieved in each case in the 5 Fr guiding catheter. In these five cases, balloon predilation was performed and then the stent implanted successfully. Different stents were used: ACS stent (54%), AVE stent (33%), Velocity stent (10%), Nir stent (3%), with diameter ranging from 2.5 to 4 mm. In four cases, the dilation was finally performed using 6 Fr guiding catheters because the backup of the 5 Fr catheter was considered to be too low (3%). No vascular access site complications occurred in this series of patients. We conclude that direct coronary stenting using transradial approach and 5 Fr guiding catheters yields excellent procedural success rate. In the setting of acute coronary syndromes requiring platelet IIb/IIIa receptor blockade or after failure of thrombolysis, this mini-invasive strategy is very attractive because of the low risk of access site complications.

show abstract

Atomic and molecular energies in terms of electrostatic potentials at nuclei

Politzer

Lane

Concha

2002

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Several formulas, both exact and approximate, that relate atomic and molecular energies to electrostatic potentials at nuclei are discussed in terms of the relative contributions of the nuclear-electronic, nuclear-nuclear, and electronic-electronic interactions. These quantities and related ratios are evaluated at the density functional B3PW91/6-311+G(3df,2pd) level for a group of 24 molecules. A modified version of an approximate molecular energy expression is tested and found to give improved results.

show abstract

Charge distributions and chemical effects. XXII. On the partitioning of molecular energies and the relationships between energy components

Cited by 11 publications

References 16 publications

Charge distributions and chemical effects. XXV. On the homogeneity of total molecular energies and the relationships between electronic, orbital, and total energies

Charge distributions and chemical effects. XXV. On the homogeneity of total molecular energies and the relationships between electronic, orbital, and total energies

Mini‐invasive strategy in acute coronary syndromes: Direct coronary stenting using 5 Fr guiding catheters and transradial approach

Atomic and molecular energies in terms of electrostatic potentials at nuclei

Contact Info

Product

Resources

About