• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photodissociation of N_2O. I. Ab Initio Potential Energy Surfaces for the Low-Lying Electronic States X-tilde ~1A', 2 ~1A', and 1 ~1A'
【24h】

Photodissociation of N_2O. I. Ab Initio Potential Energy Surfaces for the Low-Lying Electronic States X-tilde ~1A', 2 ~1A', and 1 ~1A'

机译：N_2O的光解离。 I.低空电子状态X倾斜〜1A'，2〜1A'和1〜1A的从头算势能面”

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Adiabatic potential energy surfaces of the three lowest lying singlet states, X-tilde ~1A' 2 ~1A', and 1 ~1A'', of N_2O have been computed as a function of the R_(N_2-O) bond distance and the Jacobi angle. The calculations are performed using the complete-active-space self-consistent field (CASSCF) and the multireference configuration interaction (MRCI) electronic structure methods. It is shown that there is a wide avoided crossing between the ground, X-tilde ~1A', and lowest excited, 2 ~1A',electronic state. This avoided crossing is thought to give rise to a seam of conical intersection at other N-N separations. Both excited state surfaces display important conical intersections at linear geometries. The transition dipole moment surfaces for the two excitation processes (2 ~1A' implied by X-tilde ~1A' and 1 ~1A'' implied by X-tilde ~1A') are also presented. These calculations provide the basic data needed to compute the dynamics of the N_2O + hv -> N_2 + O(~1D) photodissociation process for photon frequencies in the range 5.2 eV (240 nm) to 7.3 eV 170 nm).
机译：已计算出N_2O的三个最低单线态X_tilde〜1A'2〜1A'和1〜1A''的绝热势能面作为R_（N_2-O）键距和雅各比角。使用完全活动空间自洽字段（CASSCF）和多引用配置交互（MRCI）电子结构方法执行计算。结果表明，在大地，X倾斜〜1A'和最低激发态2〜1A'电子状态之间有一个可避免的交叉点。据认为，这种避免的交叉会在其他N-N间距处形成圆锥形相交的接缝。两个激发态表面在线性几何形状处显示重要的圆锥形相交。还介绍了两个激励过程的跃迁偶极矩表面（X波浪〜1A'暗示2〜1A'和X波浪〜1A'暗示1〜1A''）。这些计算为计算5.2 eV（240 nm）至7.3 eV 170 nm范围内的光子频率的N_2O + hv-> N_2 + O（〜1D）光解离过程的动力学提供了基本数据。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号