Direct nonadiabatic quantum dynamics simulations of the photodissociation of phenol

被引:13
|
作者
Christopoulou, Georgia [1 ]
Tran, Thierry [1 ,2 ]
Worth, Graham A. [1 ]
机构
[1] UCL, Dept Chem, London WC1H 0AJ, England
[2] Imperial Coll London, Dept Chem, White City Campus, London W12 0BZ, England
关键词
POTENTIAL-ENERGY SURFACES; AROMATIC-MOLECULES; NUCLEAR MOTION; PHOTOCHEMISTRY; STATES; DETACHMENT; PHOTOLYSIS; ALGORITHM; ELECTRON; SYSTEM;
D O I
10.1039/d1cp01843d
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
Gaussian wavepacket methods are becoming popular for the investigation of nonadiabatic molecular dynamics. In the present work, a recently developed efficient algorithm for the Direct Dynamics variational Multi-Configurational Gaussian (DD-vMCG) method has been used to describe the multidimensional photodissociation dynamics of phenol including all degrees of freedom. Full-dimensional quantum dynamic calculations including for the first time six electronic states ((1)pi pi, 1(1)pi pi*, 1(1)pi sigma*, 2(1)pi sigma*, 2(1)pi pi*, 3(1)pi pi*), along with a comparison to an existing analytical 4-state model for the potential energy surfaces are presented. Including the fifth singlet excited state is shown to have a significant effect on the nonadiabatic photodissociation of phenol to the phenoxyl radical and hydrogen atom. State population and flux analysis from the DD-vMCG simulations of phenol provided further insights into the decay mechanism, confirming the idea of rapid relaxation to the ground state through the (1)pi pi/1(1)pi sigma* conical intersection.
引用
收藏
页码:23684 / 23695
页数:12
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