Ruozhuang Liu

Research Field

用从头算方法获得了Ｈ２＋ＣＮ反应的内禀反应坐标（ＩＲＣ），沿着ＩＲＣ，计算了各垂直于ＩＲＣ的简正模所对应的频率（Ｗ）以及沿ＩＲＣ运动与垂直ＩＲＣ运动的简正模之间的耦合常数（ＢＫＦ），根据传统过渡态，变分过渡态理论和选态公式，计算了ｎＣＮ＝０及ｎＣＮ＝１时反应的速率常数，并得到了实验相一致的结果，还计算了ｎＣＨ＝１及ｎＣＮ＝１的Ｈ＋ＨＣＮ→Ｈ２＋ＣＮ反应速率常数，可供实验工作者参考。

10.3866/pku.whxb19960310

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AM1 Study of the Photodecarboxylation Reaction of Acrylic acid in the Gas Phase

Acta Physico-Chimica Sinica (1993)

Wei‐Hai Fang De‐Cai Fang Ruozhuang Liu

Acrylic acid

10.3866/pku.whxb19930612

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Citations (2)

Striving To Understand the Photophysics and Photochemistry of Thiophosgene: A Combined CASSCF and MR−CI Study

The Journal of Physical Chemistry A (2005)

Ling Lin Feng Zhang Wanjian Ding Wei‐Hai Fang Ruozhuang Liu

The potential energy surfaces for Cl2CS dissociation into ClCS + Cl in the five lowest electronic states have been determined with the combined complete active space self-consistent field (CASSCF) and MR−CI method. The wavelength-dependent photodissociation dynamics of Cl2CS have been characterized through computed potential energy surfaces, surface crossing points, and CASSCF molecular dynamics calculations. Irradiation of the Cl2CS molecules at 360−450 nm does not provide sufficient internal energy to overcome the barrier on S1 dissociation, and the S1/T2 intersection region is energetically inaccessible at this wavelength region; therefore, S1 → T1 intersystem crossing is the dominant process, which is the main reason S1−S0 fluorescence breaks off at excess energies of 3484−9284 cm-1. Also, the S1 → T2 intersystem crossing process can take place via the S1−T2 vibronic interaction in this range of excess energies, which is mainly responsible for the quantum beats observed in the S1 emission. Both S2 direct dissociation and S2 → S3 internal conversion are responsible for the abrupt breakoff of S2−S0 fluorescence at higher excess energies. S2 direct dissociation leads to the formation of the fragments of Cl(X̃2P) + ClCS(Ã2A' ') in excited electronic states, while S2 → S3 internal conversion followed by direct internal conversion to the ground electronic state results in the fragments produced in the ground state.

10.1021/jp046000t

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Citations (9)

Systematic Size Study of an Insect Antifreeze Protein and Its Interaction with Ice

Biophysical Journal (2005)

Kai Liu Zongchao Jia Guangju Chen Chen‐Ho Tung Ruozhuang Liu

Antifreeze protein

Antifreeze

10.1529/biophysj.104.051169

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Citations (20)

Why calcium inhibits magnesium-dependent enzyme phosphoserine phosphatase? A theoretical study