2007
DOI: 10.1002/qua.21429
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The photoassociation and photodissociation in laser‐assisted collision reaction H + Cl+

Abstract: ABSTRACT:The collision reaction HϩCl ϩ assisted by the ultra-short laser pulse is investigated using the time-dependent quantum wave packet method. The probability of dissociation depends on the yield ratio of association product HCl ϩ . The greater the laser frequency is, the lower the vibrational level of HCl ϩ is. With lowering laser frequency, the probabilities of photoassociation and photodissociation increase, and the ratio of products H ϩ ϩCl( 2 P 0 ) to H( 2 S)ϩCl ϩ ( 1 D) also increases. The kinetic e… Show more

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Cited by 2 publications
(3 citation statements)
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“…[57] Aside from ELF, the AIM analysis of the bond critical points (BCPs) method also has proven to be a very useful tool for studying chemical bonds. [58][59][60] The presence of a BCP, the electron density (ρ) as well as its Laplacian (5 2 ρ) at BCP are the topological properties of a bond. Negative and positive values of 5 2 ρ(BCP) indicate that electron density is locally concentrated and depleted, respectively.…”
Section: Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…[57] Aside from ELF, the AIM analysis of the bond critical points (BCPs) method also has proven to be a very useful tool for studying chemical bonds. [58][59][60] The presence of a BCP, the electron density (ρ) as well as its Laplacian (5 2 ρ) at BCP are the topological properties of a bond. Negative and positive values of 5 2 ρ(BCP) indicate that electron density is locally concentrated and depleted, respectively.…”
Section: Methodsmentioning
confidence: 99%
“…DFT method combined with TST is a useful tool for calculating the rate constants. [60] In this section, rate constant calculations were performed at the TST based on CCSD(T)/aug-cc-pVTZ energies. Moreover, the 1D tunneling effect (Wigner) was computed and incorporated with the TST rate constants.…”
Section: Rate Constantmentioning
confidence: 99%
“…Aside from LOL, AIM analysis by the bond critical points (BCPs) method was performed for describing the chemical bonds. [49,50] The topological properties of a bond mainly consists of the BCP, corresponding electron density (ρ[BCP]) and its Laplacian r 2 ρ(BCP). Positive and negative values of r 2 ρ(BCP) denote that electron density is sparse and dense, respectively.…”
Section: Methodsmentioning
confidence: 99%