検索対象:     
報告書番号:
※ 半角英数字
 年 ~ 
 年

Photodissociation of acetaldehyde, CH$$_{3}$$CHO$$rightarrow$$CH$$_{4}$$+CO: Direct ab initio dynamics study

direct ab initioダイナミクス法によるアセトアルデヒドの光解離反応:CH$$_{3}$$CHO$$rightarrow$$CH$$_{4}$$+COの研究

黒崎 譲; 横山 啓一

Kurosaki, Yuzuru; Yokoyama, Keiichi

RMP2(full)/cc-pVDZレベルでのdirect ab initioダイナミクス法を用い、S$$_{0}$$面上での光解離反応CH$$_{3}$$CHO$$rightarrow$$CH$$_{4}$$+COのトラジェクトリを全部で100個計算した。相対並進エネルギー,CO内部エネルギー,CH$$_{4}$$内部エネルギーに対するエネルギー分配はそれぞれ、28,20,51%と計算された。生成物のCOは高回転励起状態に励起されるが、振動状態は励起されないことが予測され、平均の回転及び振動量子数はそれぞれ68.2,0.15と計算された。この結果は、Ghermanらの実験(J.Chem.Phys.2001, 114, 6128)と定性的に一致している。

A total of 100 trajectories for the photodissociation, CH$$_{3}$$CHO $$rightarrow$$ CH$$_{4}$$ + CO, on the S0 potential surface have been calculated using the direct ab initio molecular dynamics method at the RMP2(full)/cc-pVDZ level of theory. The energy distributions for the relative translational energy, the CO internal energy, and the CH$$_{4}$$ internal energy were calculated to be 28, 20, and 51 %, respectively. It was predicted that the product CO is highly rotationally excited but vibrationally almost not excited; on average, the rotational and vibrational quantum numbers were 68.2 and 0.15, respectively, which qualitatively agrees with the recent observation of Gherman et al. (J. Chem. Phys. 2001, 114, 6128.)

Access

:

- Accesses

InCites™

:

パーセンタイル:26.39

分野:Chemistry, Physical

Altmetrics

:

[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.