Anharmonicity in the Vibrational Spectra of Naphthalene and Naphthalene-d(8): Experiment and Theory

Chakraborty Shubhadip; Banik Subrata; Das Puspendu K.

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Anharmonicity in the Vibrational Spectra of Naphthalene and Naphthalene-d(8): Experiment and Theory

机译：萘和萘-d（8）的振动光谱中的非谐性：实验和理论

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In this paper, we report the gas phase infrared (IR) spectra of naphthalene and naphthalene-d(8) recorded in the mid infrared region (3200-500 cm(-1)) using a heated multipass long path gas cell. Several combination bands appear as shoulders and satellite peaks in the 3200-2600 cm(-1) region along with the C-H stretch fundamental bands. Experimental IR spectra of these molecules were systematically analyzed with vibrational self consistent field (VSCF) theory, vibrational second order perturbation theory (VPT2) and vibrational couple cluster method (VCCM) with two different potential energy surfaces obtained using B3LYP and MP2 methods. A comparative study between these two PESs was made to match the observed spectra. Final assignment of the IR spectra of naphthalene and naphthalene-d(8) was done the best match.

机译：在本文中，我们报告了使用加热的多程长距离气室在中红外区（3200-500 cm（-1））中记录的萘和萘-d（8）的气相红外（IR）光谱。几个组合谱带在3200-2600 cm（-1）区域中以肩峰和卫星峰的形式出现，并伴有C-H拉伸基带。利用振动自洽场（VSCF）理论，振动二阶微扰理论（VPT2）和振动耦合聚类方法（VCCM）对这些分子的实验红外光谱进行了系统分析，并使用B3LYP和MP2方法获得了两个不同的势能面。对这两种PES进行了比较研究，以匹配观察到的光谱。萘和萘-d（8）的红外光谱的最终分配是最佳匹配。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第49期|共12页
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Chakraborty Shubhadip; Banik Subrata; Das Puspendu K.;
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1. Anharmonicity in the Vibrational Spectra of Naphthalene and Naphthalene-d(8): Experiment and Theory [J] . Chakraborty Shubhadip, Banik Subrata, Das Puspendu K. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第49期

机译：萘和萘-d（8）的振动光谱中的非谐性：实验和理论
2. Vibrational spectra of α-glucose, β-glucose, and Sucrose: Anharmonic calculations and experiment [J] . Brauer B., Pincu M., Buch V., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第23期

机译：α-葡萄糖，β-葡萄糖和蔗糖的振动光谱：非谐计算和实验
3. Vibrational spectra of α-glucose, β-glucose, and Sucrose: Anharmonic calculations and experiment [J] . Brauer B., Pincu M., Buch V., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第23期

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4. Experiment and Theory of the Anharmonic Effect in C-H and C-D Vibrations of SiC [C] . W.J. Choyke, R.P. Devaty, S. Bai, International Conference on Silicon Carbide and Related Materials 2001 Pt.1 Oct 28-Nov 2, 2001 Tsukuba, Japan . 2001

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5. Simulation of vibrational structure of photoelectron and electronic spectra of selected triatomic molecules using anharmonic potential functions [D] . Wang, Dechao 2001

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8. Approximate Constants of Motion for Vibrational Spectra of Many-OscillatorSystems with Multiple Anharmonic Resonances [R] . Kellman, M. E. 1990

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Anharmonicity in the Vibrational Spectra of Naphthalene and Naphthalene-d(8): Experiment and Theory

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