Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations,and analysis of resonance polyads

J.Demaison; M.Herman; J.Lievin

首页> 外文期刊>The Journal of Chemical Physics >Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations,and analysis of resonance polyads

【24h】

Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations,and analysis of resonance polyads

机译：高水平从头算计算顺式和反式甲酸的非谐力场，并分析共振态

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

The quadratic,cubic,and semidiagonal quartic force fields of cis- and trans-formic acid have been calculated using three different levels of theory.They all give satisfactory results,including the one at the lowest level of theory which is the MP2 method employing a basis set of triple-zeta quality.The results are used to theoretically analyze resonance polyads,including the one involving the 4~1,5~1,6~1,8~1,7~19~1,and 9~2 vibrational states.A semiexperimental equilibrium structure is derived from experimental ground state rotational constants and rovibrational interaction parameters calculated from the ab initio force field.The ab initio structure calculated at the CCSD(T) level of theory using a basis set of quintuple-zeta quality is in excellent agreement with the semiexperimental structure.

机译：顺式和反式甲酸的二次，三次和半对角四次力场已使用三种不同的理论水平进行了计算，都给出了令人满意的结果，其中包括最低理论水平的一种是采用该结果用于理论分析共振多元醇，包括涉及4〜1,5〜1,6〜1,8〜1,7〜19〜1和9〜2振动的一个。半实验平衡结构是从实验基态旋转常数和从惯性力场计算出的振动相互作用参数得出的。在理论CCSD（T）水平上使用五元组zeta质量基础计算的惯性结构是与半实验结构非常吻合。

著录项

来源
《The Journal of Chemical Physics》 |2007年第16期|共10页
作者
J.Demaison; M.Herman; J.Lievin;
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

相似文献

外文文献
中文文献
专利

1. Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads [J] . Demaison J, Herman M, Lievin J The Journal of Chemical Physics . 2007,第16期

机译：高水平从头算计算顺式和反式甲酸的非谐力场，并分析共轭多元醇
2. Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads [J] . Jan M.L. Martin, Peter R. Taylor Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 1997,第8期

机译：反式-HNNH的精确的从头四次力场和共振双性态的治疗
3. Rovibrational analysis of the nu(4), 2 nu(6) Fermi resonance band of (CHClF2)-Cl-35 by means of a polyad Hamiltonian involving the vibrational levels nu(4), 2 nu(6), nu(6)+nu(9) and 2 nu(9), and comparison with ab initio calculations [J] . Albert S, Hollenstein H, Quack M, Molecular physics . 2006,第16a17期

机译：（CHClF2）-Cl-35的nu（4），2 nu（6）费米共振带的Rovibrational分析，涉及振动水平nu（4），2 nu（6），nu（6）的polyad哈密顿量+ nu（9）和2 nu（9），并与从头算计算比较
4. Ab Initio and improved empirical potentials for the calculation of the anharmonic vibrational states and intramolecular mode coupling of N-methylacetamide [C] . Susan K. Gregurick, Galina M. Chaban, R. Benny Gerber 2001 International Conference on Computational Nanoscience ICCN 2001, Mar 19-21, 2001, South Carolina, U.S.A. . 2001

机译：从头算和改进的经验潜力，用于计算N-甲基乙酰胺的非谐振动态和分子内模式耦合
5. Sampling the potential energy surface of a DNA duplex damaged by a food carcinogen: Force field parameterization by ab initio quantum calculations and conformational searching using molecular mechanics computations. [D] . Wu, Xiangyang. 1999

机译：采样被食物致癌物破坏的DNA双链体的势能表面：通过从头算量子计算和使用分子力学计算进行构象搜索，对力场进行参数化。
6. Forcefield_NCAA: Ab Initio ChargeParameters to Aid in the Discovery and Design of Therapeutic Proteinsand Peptides with Unnatural Amino Acids and Their Application to ComplementInhibitors of the Compstatin Family [O] . GeorgeA. Khoury, James Smadbeck, Phanourios Tamamis, -1

机译：Forcefield_NCAA：从头算起辅助发现和设计治疗性蛋白质的参数和非天然氨基酸的肽及其在补体中的应用坎普他汀家族的抑制剂
7. High Resolution FTIR Study of the v₈ Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF₂NH [O] . Bürger H., Kuna R., Pawelke G., 1992

机译：v _{8 波段的高分辨率FTIR研究及二氟甲基亚胺，CF _{2 NH的谐波和非谐波力场的从头计算}}

Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations,and analysis of resonance polyads

摘要

著录项

相似文献

相关主题

期刊订阅