DOPPLER-FREE KINETIC ENERGY RELEASE SPECTRUM OF NO2+ AND AB INITIO CI CALCULATIONS

Edvardsson D.; Baltzer P.; Wannberg B.; Lunell S.; Lundqvist M.

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DOPPLER-FREE KINETIC ENERGY RELEASE SPECTRUM OF NO2+ AND AB INITIO CI CALCULATIONS

机译：NO2 +和AB初始CI计算的无多普勒动力学能谱

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The nitric oxide dication, NO2+, is studied using Doppler-free kinetic energy release spectroscopy and ab initio CI calculations. The C-2 Sigma(+) and 2 (II)-I-4 states have been observed and studied at vibrational resolution. The B (2) Sigma(+) state has also been investigated. The upsilon = 0 level of the C (2) Sigma(+) State dissociates by tunnelling through a potential barrier into N+(P-3) + O+(D-2). Spin-orbit interaction with a repulsive (6) Sigma(+) state accounts for the dissociation of the upsilon = 0 level in the 2 (II)-I-4 State into the ground state ion pair N+(P-3)+ O+(S-4). There is evidence for two other dissociation channels (N+(P-3) + O+(D-2) and N+(P-3) + O+(P-2)). Predissociation into N+(P-3) + O+(S-4) due to spin-orbit coupling with the 1 (II)-I-4 State governs the dissociation of the first three vibrational levels in the B (2) Sigma(+) state. The apparent relative population of the vibrational levels in this state is strongly influenced by radiative transitions to the X (2) Sigma(+) State. [References: 17]

机译：使用无多普勒动能释放光谱和从头算CI来研究一氧化氮的指示离子NO2 +。 C-2 Sigma（+）和2（II）-I-4状态已观察和研究的振动分辨率。 B（2）Sigma（+）状态也已进行了研究。 C（2）Sigma（+）状态的upsilon = 0级通过穿过势垒隧穿到N +（P-3）+ O +（D-2）中而解离。具有排斥性（6）Sigma（+）状态的自旋轨道相互作用导致2（II）-I-4状态中upsilon = 0的水平解离为基态离子对N +（P-3）+ O + （S-4）。有其他两个解离通道的证据（N +（P-3）+ O +（D-2）和N +（P-3）+ O +（P-2））。由于与1（II）-I-4状态的自旋轨道耦合，预解离为N +（P-3）+ O +（S-4）决定了B（2）Sigma（+ ）状态。在此状态下，振动水平的表观相对种群受到辐射过渡到X（2）Sigma（+）状态的强烈影响。 [参考：17]

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《Chemical Physics Letters》 |1996年第3期|共7页
作者
Edvardsson D.; Baltzer P.; Wannberg B.; Lunell S.; Lundqvist M.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Correlated molecular calculations; Gaussian-basis sets; Emission; Dication;

机译：相关分子计算高斯基集发射分裂;

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1. DOPPLER-FREE KINETIC ENERGY RELEASE SPECTRUM OF NO2+ AND AB INITIO CI CALCULATIONS [J] . Edvardsson D., Baltzer P., Wannberg B., Chemical Physics Letters . 1996,第3期

机译：NO2 +和AB初始CI计算的无多普勒动力学能谱
2. An analytical potential energy surface of the HCIF (~2A') system based on ab initio calculations. Variational transition state theory study of the H + CIF -> F + HCI, CI + HF and F + HCI -> CI + HF reactions and their deuterium isotope variants [J] . R. Sayos, J. Hernando, J. Hijazo, Physical chemistry chemical physics: PCCP . 1999,第6期

机译：基于从头算的HCIF（〜2A'）系统的分析势能面。 H + CIF-> F + HCI，CI + HF和F + HCI-> CI + HF反应及其氘同位素变体的变迁过渡态理论研究
3. Variational calculations of vibrational energies and IR spectra of trans -and cis-HOCO using new ab initio potential energy and dipole moment surfaces [J] . Wang Y., Carter S., Bowman J.M. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第39期

机译：使用新的从头算势能和偶极矩表面反式和顺式-HOCO的振动能和红外光谱的变分计算
4. Ab initio MRD-CI Investigation of the Electronic Spectrum of Glyoxal (CHO)_2 [C] . Margret Gruber-Stadler, Max Muehlhaeuser, Claus J. Nielsen Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B . 2005

机译：乙二醛（CHO）_2电子光谱的从头算MRD-CI研究
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K [O] . Tao Cheng, Hai Xiao, William A. Goddard III 2017

机译：从298 K的从头算分子动力学自由能计算得出具有完全还原Cu（100）上CO的动力学的完整原子反应机理
7. Franck-Condon simulation of the photoelectron spectrum of AsF2 and the photodetachment spectrum of AsF2- using ab initio calculations : ionization energy and electron affinity of AsF2 [O] . Mok DKW, Lee EPF, Chau FT, 2010

机译：使用从头算的方法对AsF2的光电子谱和AsF2-的光解谱进行Franck-Condon模拟：AsF2的电离能和电子亲和力
8. Accurate calculations of neutron kerma (Kinetic Energy Released in MAterials) and damage from ENDF/B-VI evaluations for silicon, chromium, iron and nickel, and comparison with ENDF/B-V results. [R] . Larson, D. C., Hetrick, D. M., Fu, C. Y., 1990

机译：准确计算中子kerma（材料中释放的动能）和ENDF / B-VI对硅，铬，铁和镍的评估损坏，并与ENDF / B-V结果进行比较。

DOPPLER-FREE KINETIC ENERGY RELEASE SPECTRUM OF NO2+ AND AB INITIO CI CALCULATIONS

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