Full-dimensional simulation of the laser-induced alignment dynamics of H2He+

被引：9

作者：

Szidarovszky, Tamas ^{[1
]}

Yamanouchi, Kaoru ^{[1
]}

机构：

[1] Univ Tokyo, Sch Sci, Dept Chem, Tokyo, Japan

来源：

MOLECULAR PHYSICS | 2017年 / 115卷 / 15-16期

基金：

日本学术振兴会;

关键词：

H2He+; molecular alignment; intense laser physics; rovibrational wavepacket; variational nuclear motion computation; ROVIBRATIONAL ENERGIES; BASIS-SETS; LINESTRENGTHS; MOLECULES; ACCURACY;

D O I：

10.1080/00268976.2017.1297863

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A theoretical approach for simulating the laser-induced alignment dynamics of non-rigid polyatomic molecules is introduced, in which the time-dependent Schrodinger equation (TDSE) is solved by expanding the laser-induced wavepacket with the field-free rovibrational eigenstates of the system. It is shown that not only the exact solution of the TDSE but also its approximated solution can be obtained, depending on the choices of the method for determining the field-free eigenstates. Laser-induced alignment of weakly bound H2He+ is investigated by adopting the present approach with high-accuracy full-dimensional variational calculations of the nuclear dynamics.

引用

页码：1916 / 1926

页数：11

共 32 条

[1] A high-accuracy computed water line list
Barber, RJ
Tennyson, J
Harris, GJ
Tolchenov, RN
[J]. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2006, 368 (03) : 1087 - 1094
[2] Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Barone, Vincenzo
Biczysko, Malgorzata
Bloino, Julien
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (05) : 1759 - 1787
[3] Bartlett R.J., 1984, Advanced Theories and Computational Approaches to the Electronic Structure of Molecules
[4] Proof of Adiabatic law
Born, M.
Fock, V.
[J]. ZEITSCHRIFT FUR PHYSIK, 1928, 51 (3-4): : 165 - 180
[5] MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules
Bowman, JM
Carter, S
Huang, XC
[J]. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2003, 22 (03) : 533 - 549
[6] Bunker P.R., 1998, MOL SYMMETRY SPECTRO
[7] The fourth age of quantum chemistry: molecules in motion
Csaszar, Attila G.
Fabri, Csaba
Szidarovszky, Tamas
Matyus, Edit
Furtenbacher, Tibor
Czako, Gabor
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (03) : 1085 - 1106
[8] The He+H2+ → HeH++H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
De Fazio, Dario
de Castro-Vitores, Miguel
Aguado, Alfredo
Aquilanti, Vincenzo
Cavalli, Simonetta
[J]. JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (24)
[9] Laser-induced alignment dynamics of HCN: Roles of the permanent dipole moment and the polarizability
Dion, CM
Keller, A
Atabek, O
Bandrauk, AD
[J]. PHYSICAL REVIEW A, 1999, 59 (02): : 1382 - 1391
[10] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) : 1007 - 1023

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