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Advantages and Drawbacks of Quantum Mechanical Static and Dynamic Approaches to Modelling Infrared Spectra
Claude Pouchan *,Philippe Carbonniere *
Author NameAffiliationE-mail
Claude Pouchan * Groupe Chimie Théorique et Réactivité, ECP, IPREM UMR CNRS 5254, Université de Pau et des Paysde l'Adour 2, Rue Jules Ferry, F-64000 Pau, France Claude.pouchan@univ-pau.fr 
Philippe Carbonniere * Groupe Chimie Théorique et Réactivité, ECP, IPREM UMR CNRS 5254, Université de Pau et des Paysde l'Adour 2, Rue Jules Ferry, F-64000 Pau, France Claude.pouchan@univ-pau.fr 
Abstract:
We present quantum mechanical vibrational computations beyond the harmonic approximation from effective second order perturbative and variation perturbation treatments defined as static approaches, as well as vibrational analysis from density functional theory molecular dynamics trajectories at 300 and 600 K. The four schemes are compared in terms of prediction of fundamental transitions, and simulation of the corresponding medium infrared spectrum at the same level of theory using the B3LYP/6-31+G(d,p) description of the electronic structure. We summarize conclusions about advantages and drawbacks of these twoapproaches and report the main results obtained for semi-rigid and flexible molecules.
Key words:  Anharmonic vibrations, Vibrational configuration interaction, Perturbative approach, Ab initio molecular dynamic treatment
FundProject:
Advantages and Drawbacks of Quantum Mechanical Static and Dynamic Approaches to Modelling Infrared Spectra
Claude Pouchan *,Philippe Carbonniere *
摘要:
利用超简谐振动近似的有效二阶微扰法(VPT2)和变异微扰法(VCI-P)两种静态方法,以及在300和600K下的密度泛函分子动态轨线振动分析方法进行量子力学的振动计算. 比较了这四种方法对于基频跃迁频率和对应的中红外光谱在相同的B3LYP/6-31+G(d,p)基组描述电子结构前提下所得到的计算结果. 总结了对于半刚性和柔性分子的主要结果,并且对这些计算方法的优缺点进行了比较.
关键词:  非谐振动,振动组态相互作用,微扰方法,从头计算
DOI:10.1088/1674-0068/22/02/123-128
分类号: