Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile

Begue D; Carbonniere P; Pouchan C

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile

【24h】

Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile

机译：使用混合从头算和DFT四次力场计算振动能级：在乙腈中的应用

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

A hybrid quartic force field with quadratic force constants calculated at the CCSD(T)/cc-pVTZ level and cubic and quartic terms determined by a B3LYP/cc-pVTZ treatment is proposed to compute the vibrational energy levels of acetonitrile from a variational method. Fundamentals and overtones calculated in the range of 300-3200 cm(-1) are in fair agreement with the 31 observed data, with an absolute mean deviation of less than 0.8%. These results allow us to explain several Fermi resonances.

机译：提出了一种混合四次力场，该二次力场具有在CCSD（T）/ cc-pVTZ水平计算的二次力常数和通过B3LYP / cc-pVTZ处理确定的三次和四次项，以通过变分方法计算乙腈的振动能级。在300-3200 cm（-1）范围内计算出的基本面和泛音与31个观察到的数据完全吻合，绝对平均偏差小于0.8％。这些结果使我们能够解释几种费米共振。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第20期|共6页
作者
Begue D; Carbonniere P; Pouchan C;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
DENSITY-FUNCTIONAL THEORY; DIODE-LASER SPECTRUM; ANHARMONIC-FORCE; METHYL CYANIDE; INFRARED-SPECTRUM; FERMI RESONANCE; SPECTROSCOPIC CONSTANTS; POLYATOMIC-MOLECULES; POTENTIAL FUNCTION; NU-2 BAND;

机译：密度泛函理论;二极管激光光谱;无纳力;甲基氰化物;红外光谱;费米共振;光谱常数;弹性分子;势能;NU-2能带;

相似文献

外文文献
中文文献
专利

1. Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile [J] . Begue D, Carbonniere P, Pouchan C The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第20期

机译：使用混合从头算和DFT四次力场计算振动能级：在乙腈中的应用
2. Ab initio vibrational state calculations with a quartic force field:Applications to H_2CO,C_2H_4,CH_3OH,CH_3CCH,and C_6H_6 [J] . Kiyoshi Yagi, Kimihiko Hirao, Tetsuya Taketsugu The Journal of Chemical Physics . 2004,第3期

机译：四次力场的从头算起振动状态计算：在H_2CO，C_2H_4，CH_3OH，CH_3CCH和C_6H_6中的应用
3. Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis [J] . Miyachi H, Shigeta Y, Hirao K Chemical Physics Letters . 2006,第4a6期

机译：从头算四次力场的实时混合量子古典动力学：在分子振动频率分析中的应用
4. AB INITIO CALCULATIONS OF VIBRATIONAL ENERGY LEVELS AND TRANSITION DIPOLE MOMENTS OF CO_2 MOLECULES [C] . Zhi Liang, Hai-Lung Tsai IMECE2008;ASME international mechanical engineering congress and exposition . 2009

机译：从头算计算CO_2分子的振动能级和跃迁偶极矩
5. Ab initio calculation of rovibrational energy levels and dynamics of van der Waals complexes. [D] . Castillo-Chara, Jairo. 2000

机译：振动能级和范德华配合物动力学的从头算。
6. Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H [O] . Michiko Ahn Furudate, Denis Hagebaum-Reignier, Gwang-Hi Jeung 2019

机译：Li2H的全尺寸从头算起的势能面和振动能级
7. Ab Initio Vibrational State Calculations with a Quartic Force Field: Applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6 [O] . Yagi, Kiyoshi, Hirao, Kimihiko, Taketsugu, Tetsuya, 2004

机译：具有四次力场的从头算起振动状态计算：在H2CO，C2H4，CH3OH，CH3CCH和C6H6中的应用
8. Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC [R] . Lee, T. J. , Martin, J. M. L. , Dateo, C. E. , 1995

机译：精确的ab initio四次力场，振动频率和FCN，FNC，ClCN和ClNC的形成热

Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile

摘要

著录项

相似文献

相关主题

期刊订阅