Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band

被引：53

作者：

Xie, Changjian ^{[1
]}

Ma, Jianyi ^{[2
,3
]}

Zhu, Xiaolei ^{[4
]}

Zhang, Dong Hui ^{[5
,6
]}

Yarkony, David R. ^{[4
]}

Xie, Daiqian ^{[1
,7
]}

Guo, Hua ^{[2
]}

机构：

[1] Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Jiangsu, Peoples R China

[2] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China

[4] Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA

[5] Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[6] Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

[7] Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2014年 / 5卷 / 07期

基金：

中国国家自然科学基金;

关键词：

POTENTIAL-ENERGY SURFACES; ULTRAVIOLET-ABSORPTION SPECTRUM; HIGH ANGULAR-MOMENTUM; (A)OVER-TILDE STATE; PREDISSOCIATION DYNAMICS; CONICAL INTERSECTIONS; STRETCHING VIBRATIONS; DISSOCIATION DYNAMICS; ELECTRONIC-SPECTRUM; 193.3; NM;

D O I：

10.1021/jz500227d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Full-dimensional state-to-state quantum dynamics of the photodissociation of NH3((A) over tilde (1)A(2)'') is investigated on newly developed coupled diabatic potential energy surfaces. For the first time, the rovibrational distributions of the nonadiabatically produced NH2((X) over tilde B-2(1)) product have been determined quantum mechanically. In agreement with experimental observations, NH2((X) over tilde B-2(1)) produced from the 0(0) and 2(1) states of NH3((A) over tilde (1)A(2)'') was found to be dominated by its ground vibrational state with an N = K-a propensity, shedding light on the quantum-state-resolved nonadiabatic dynamics facilitated by conical intersections and setting the stage for the elucidation of vibrationally mediated photodissociation.

引用

页码：1055 / 1060

页数：6

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