TD-DFT Study on the Excited-State Hydrogen Bonding of N-(2-hydroxyethyl)-1,8-naphthalimide and N-(3-

来源 :第十七届全国原子与分子物理学术会议 | 被引量 : 0次 | 上传用户：Niujingniu

【摘要】

：

The time-dependent density functional theory (TDDFT) method was performed to investigate the excited-state hydrogen-bonding dynamics of N-(2-hydroxyethyl)-1,8-n

【作者】

：

Hui Li Kaihua Zhang Yufang Liu

【出处】

：

第十七届全国原子与分子物理学术会议

【发表日期】

：

2013年7期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

The time-dependent density functional theory (TDDFT) method was performed to investigate the excited-state hydrogen-bonding dynamics of N-(2-hydroxyethyl)-1,8-naphthalimide (2a) and N-(3-hydroxyethyl)-1,8-naphthalimide (3a) in methanol (meoh) solution.The ground and excited state geometry optimizations, electronic excitation energies and corresponding oscillation strengths of the low-lying electronically excited states for the complexes 2a+2meoh and 3a+2meoh as well as their monomers 2a and 3a were calculated by DFT and TDDFT methods,respectively.

其他文献

Femtosecond Time-resolved Photoelectron Imaging as a Molecular Camera in Ultrafast Molecular Non-adi

Recent advances in ultrashort laser technology have made it practical to investigate chemical reactions on the time scale of chemistry itself.For the detailed s

会议

Linear scaring explicitly correlated CCSD(T)-F12 method and assessment of density functions for accu

One of the difficulties to understand the properties of bulk water is exploring the structure and energy of water clusters.High-level ab initio calculations, su

会议

Polarization and Angular Distribution of Ll X-Ray Following Inner-Shell 2p32 Photoionization of Magn

With the recent progress in ion trap techniques as well as in the setup of intensive light sources in EUV and x-ray domain, such as fourth-generation synchrotro

会议

Quantum voting protocols based on thenonsymmetric quantum channel with controlledquantum operation t

In the paper, we present a kind of quantum voting protocol, which is based on controlled quantum teleportation of local unitary operations in non-symmetric quan

会议

The isotopic effect on the product polarization of the exchange reactions H (D) +H (D) S

From the last two decades, the S (1D, 3P) + H2 reactions and its reverse reaction as well as the isotopic variants have received considerable interest because o

会议

Site-specific analysis of dipole polarizabilities of heterogeneous systems iron-doped Sin (n=1-14) c

Following the recent work of decomposing the total dipole moment and polarizability of a homogeneous system into site-specific contributions, we extend the stud

会议

Structures and optical absorption of single source precursors for Ⅱ-Ⅵ semiconductor nanocrystals

Ⅱ-Ⅵ semiconductor quantum dots (QDs) have found wide applications in photovoltaics,light emitting diodes and biological images.The structural and optical prop

会议

Atom interferometer based on a cold continuous atomic beam

Light-pulse atom interferometers (LPAI) have shown the potential to be an extremely sensitive sensor in inertial navigation and geodesy applications, [1-3] We p

会议

Measurement of Electric-Field Vector and Its Spatial Distribution with an Ultrawide Range of 10-5~10

In order to meet the demands for the measurement of the electric field vector and its spatial distribution in electrostatic Stark decelerators, velocity filters

会议

Transparent control of an exactly solvable two-level system via combined modulations

Analytically exact solutions of a driven two-level system are extremely important in many areas of physics [1].Here we present a simple method of synchronous an

会议

TD-DFT Study on the Excited-State Hydrogen Bonding of N-(2-hydroxyethyl)-1,8-naphthalimide and N-(3-

与本文相关的学术论文