Ab initio nonadiabatic study of the 3pπ D 1Πu+ state of H2 and D2

被引：19

作者：

Glass-Maujean, M. ^{[1
]}

Schmoranzer, H. ^{[2
]}

Jungen, Ch. ^{[3
,4
]}

Haar, I. ^{[5
]}

Knie, A. ^{[5
]}

Reiss, P. ^{[5
]}

Ehresmann, A. ^{[5
]}

机构：

[1] Univ Paris 06, UMR UPMC CNRS 7092, Lab Phys Mol Atmosphere & Astrophys, F-75252 Paris 05, France

[2] Tech Univ Kaiserslautern, Fachbereich Phys, D-67653 Kaiserslautern, Germany

[3] Univ Paris 11, CNRS, Aime Cotton Lab, F-91405 Orsay, France

[4] UCL, Dept Phys & Astron, London WC1E 6BT, England

[5] Univ Kassel, Inst Phys & Interdisciplinary Nanostruct Sci & Te, D-34132 Kassel, Germany

来源：

PHYSICAL REVIEW A | 2012年 / 86卷 / 05期

关键词：

ABSORPTION-SPECTRUM; GROUND-STATE; HYDROGEN; H2; PREDISSOCIATION; IONIZATION; PROBABILITIES; (1)SIGMA(U); ENERGIES; MOLECULE;

D O I：

10.1103/PhysRevA.86.052507

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We present nonadiabatic, fully ab initio, systematic calculations of the 3p pi D (1)Pi(+)(u) level energies, Lambda doublings, and absorption line intensities and widths for H-2 and D-2 even for those levels that are strongly predissociated. The multichannel quantum defect theory calculations are based on the latest quantum-chemical clamped-nuclei data of Wolniewicz and collaborators [L. Wolniewicz and G. Staszewska, J. Mol. Spectrosc. 220, 45 (2003); G. Staszewska and L. Wolniewicz, ibid. 212, 208 (2002)]. The theoretical values are compared with previously published data [G. D. Dickenson, T. I. Ivanov, M. Roudjane, N. de Oliveira, D. Joyeux, L. Nahon, W.-U. L. Tchang-Brillet, M. Glass-Maujean, I. Haar, A. Ehresmann, and W. Ubachs, J. Chem. Phys. 133, 144317 (2010); G. D. Dickenson, T. I. Ivanov, W. Ubachs, M. Roudjane, N. de Oliveira, D. Joyeux, L. Nahon, W.-U. L. Tchang-Brillet, M. Glass-Maujean, H. Schmoranzer, A. Knie, S. Kubler, and A. Ehresmann, Mol. Phys. 109, 2693 (2011)] and with absolute line intensity measurements. The overall agreement is very good. The enhanced precision of the calculations leads to additional assignments and to several corrections of previous literature data.

引用

页数：11

共 50 条

[21] Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface
Cao, Jianwei
Wu, Yanan
Ma, Haitao
Shen, Zhitao
Bian, Wensheng
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (10) : 6141 - 6153
[22] The transition probabilities from the ground state to the excited J=0 1Σu+ levels of H2: Measurements and ab initio quantum defect study
Glass-Maujean, M.
Jungen, Ch.
Schmoranzer, H.
Haar, I.
Knie, A.
Reiss, P.
Ehresmann, A.
JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (14):
[23] Predissociation of hydrogen in the 3pπ D 1Πu+ and 4pσ B double prime 1 summation u+ states
Gao, Hong
Wuli Xuebao/Acta Physica Sinica, 46 (11):
[24] LIFETIME METASTABLE 3II STATE OF H2 AND D2
JOHNSON, CE
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1971, 16 (04): : 533 - &
[25] Equilibrium Thermodynamics of the Dimers and Trimers of H2 and D2 and Their Heterodimer (H2)(D2)
Halpern, Arthur M.
ACS PHYSICAL CHEMISTRY AU, 2022, 2 (04): : 346 - 352
[26] Nonadiabatic Quantum Dynamics in O(3P)+H2→OH+H: A Revisited Study
Han, Boran
Zheng, Yujun
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (16) : 3520 - 3525
[27] Reactions of U+ with H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory
Zhang, Wen-Jing
Demireva, Maria
Kim, JungSoo
de Jong, Wibe A.
Armentrout, P. B.
JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 125 (36): : 7825 - 7839
[28] Ab initio study of collisions between Li+ or H+ ions and H2 (D2, DT, T2) molecules
Elizaga, D
Errea, LF
Gorfinkiel, JD
Méndez, L
Macías, A
Riera, A
Rojas, A
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2000, 33 (11) : 2037 - 2055
[29] Reactive dynamics for Zn(3P)+H2/D2/HD→ZnH/ZnD+H/D:: Rotational populations in ZnH/ZnD products
Salazar, MR
Simons, J
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (01): : 229 - 240
[30] Ab initio non-adiabatic study of the 4pσB" <bold>1Σ+u</bold> state of H2
Glass-Maujean, M.
Schmoranzer, H.
MOLECULAR PHYSICS, 2018, 116 (10) : 1339 - 1346

← 1 2 3 4 5 →