Reaction dynamics of Br + HD: quantum wave packet on three potential energy surfaces

Qing SONG; Wei-Long QUAN and Tian-Jun FENG

Makale detayları

Reaction dynamics of Br + HD: quantum wave packet on three potential energy surfaces

Yazarlar:

Qing SONG | Wei-Long QUAN and Tian-Jun FENG

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2011 Vol.35 Issue 1, pp.61-71

Belge Tipi:

Makale

Yayın Tarihi:

12/2010

Belge Dili:

Türkçe

Document ID (Org No.):

2000727906

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

The initial state-resolved reaction probabilities, reaction  cross-sections, and rate constants of the reaction Br + HD are  computed on 3 potential energy surfaces (denoted as e-LEPS, MB2, and  MB3, respectively) by carrying out quantum time-dependent wave packet  calculations.  The results show that the reactivity of Br + HD on MB3  is much stronger than that on e-LEPS and somewhat weaker than that on  MB2.  Both of the vibrational and the rotational excitation of reagent  HD enhance the reaction, which depends on the PESs and the strongest  enhancement effects are on e-LEPS.

 

The initial state-resolved reaction probabilities, reaction  cross-sections, and rate constants of the reaction Br + HD are  computed on 3 potential energy surfaces (denoted as e-LEPS, MB2, and  MB3, respectively) by carrying out quantum time-dependent wave packet  calculations.  The results show that the reactivity of Br + HD on MB3  is much stronger than that on e-LEPS and somewhat weaker than that on  MB2.  Both of the vibrational and the rotational excitation of reagent  HD enhance the reaction, which depends on the PESs and the strongest  enhancement effects are on e-LEPS.

Makale detayları

Reaction dynamics of Br + HD: quantum wave packet on three potential energy surfaces

Yazarlar: Qing SONG | Wei-Long QUAN and Tian-Jun FENG

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2011 Vol.35 Issue 1, pp.61-71

Belge Tipi: Makale

Yayın Tarihi: 12/2010

Belge Dili: Türkçe

Document ID (Org No.): 2000727906

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Qing SONG | Wei-Long QUAN and Tian-Jun FENG

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2011 Vol.35 Issue 1, pp.61-71

Belge Tipi:

Makale

Yayın Tarihi:

12/2010

Belge Dili:

Türkçe

Document ID (Org No.):

2000727906

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527