Ab initio calculation of the low-lying vibrational states of C2H2(A) in full dimensionality

Rheinecker J; Bowman JM

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio calculation of the low-lying vibrational states of C2H2(A) in full dimensionality

【24h】

Ab initio calculation of the low-lying vibrational states of C2H2(A) in full dimensionality

机译：C2H2（A）的低维全维从头算计算

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

We report full-dimensional calculations of vibrational energies of trans-C2H2((A) over tilde) using the code MULTIMODE and with a full-dimensional potential energy surface obtained by fitting singles and doubles coupled-cluster equations-of-motion (EOM-CCSD) energies using a [3s 2p 1d] atomic natural orbital basis. The EOM-CCSD calculations were done with the code "ACES II". We compare the properties of the potential surface to previous calculations at the trans minimum and also compare the vibrational energies to experimental ones.

机译：我们使用代码MULTIMODE报告了反式C2H2（（A）在波浪号上）的振动能量的全尺寸计算，并通过拟合单双体运动模型（EOM-）获得了全尺寸势能面CCSD）能量使用[3s 2p 1d]原子自然轨道为基础。 EOM-CCSD计算使用代码“ ACES II”完成。我们将势能表面的特性与以前的反比最小值进行了比较，并将振动能量与实验能量进行了比较。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第16期|共4页
作者
Rheinecker J; Bowman JM;
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
POTENTIAL-ENERGY SURFACES; S-1((1)A(U)) STATE; STATIONARY-POINTS; EXCITED-STATES; BASIS-SETS; ACETYLENE; ISOMERIZATION; PHOTODISSOCIATION; FREQUENCIES; MO;

机译：势能表面;S-1（（1）A（U））状态;平稳点;激发态;基组;乙炔;异构化;光解离;频率;MO;

相似文献

外文文献
中文文献
专利

1. Ab initio calculation of the low-lying vibrational states of C2H2(A) in full dimensionality [J] . Rheinecker J, Bowman JM The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第16期

机译：C2H2（A）的低维全维从头算计算
2. An ab initio based full-dimensional potential energy surface for OH + O-2 reversible arrow HO3 and low-lying vibrational levels of HO3 [J] . Hu Xixi, Zuo Junxiang, Xie Changjian, Physical chemistry chemical physics: PCCP . 2019,第25期

机译：用于OH + O-2可逆箭头HO3的AB初始势能表面，HO3的低位振动水平
3. Exploring the new three-dimensional ab initio interaction energy surface of the Ar-HF complex: Rovibrational calculations for Ar-HF and Ar-DF with vibrationally excited diatoms [J] . Jankowski P The Journal of Chemical Physics . 2008,第15期

机译：探索Ar-HF络合物的新的三维从头算起的相互作用能面：带有振动激发硅藻的Ar-HF和Ar-DF的振动计算
4. Ab Initio Calculations of Low-lying States of SF– [C] . O. ?ivny, J. Czernek International conference on phenomena in ionized gases;ICPIG 2007 . 2007

机译：SF–低处状态的从头算起
5. Conformational stability of some silanes and amines from temperature dependent infrared spectra of rare gas solutions, r0 structural parameters, ab initio calculations, and vibrational assignments [D] . Panikar, Savitha Subash 2012

机译：稀有气体溶液的温度依赖性红外光谱，r0结构参数，从头算和振动分配的某些硅烷和胺的构象稳定性
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. FULL DIMENSIONAL VIBRATIONAL CALCULATIONS FOR METHANE USING AN ACCURATE NEW AB INITIO BASED POTENTIAL ENERGY SURFACE [O] . Moumita Majumder, Sergei Manzhos, Hua Guo, 2014

机译：甲烷的全部尺寸振动计算使用基于精确的新AB Initio的潜在能量表面

Ab initio calculation of the low-lying vibrational states of C2H2(A) in full dimensionality

摘要

著录项

相似文献

相关主题

期刊订阅