A computational quantum-mechanical model of a molecular magnetic trap

被引：7

作者：

Adamowicz, Ludwik ^{[1
,2
]}

Stanke, Monika ^{[3
]}

Tellgren, Erik ^{[4
]}

Helgaker, Trygve ^{[4
]}

机构：

[1] Univ Arizona, Dept Chem & Biochem, Tucson, AZ 85721 USA

[2] Nicolaus Copernicus Univ, Interdisciplinary Ctr Modern Technol, Ul Wilenska 4, PL-87100 Torun, Poland

[3] Nicolaus Copernicus Univ, Fac Phys Astron & Informat, Inst Phys, Ul Grudziadzka 5, PL-87100 Torun, Poland

[4] Univ Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, POB 1033 Blindern, N-0315 Oslo, Norway

来源：

JOURNAL OF CHEMICAL PHYSICS | 2018年 / 149卷 / 24期

基金：

欧洲研究理事会; 美国国家科学基金会;

关键词：

BORN-OPPENHEIMER CALCULATIONS; HD MOLECULE; FIELDS; IONS;

D O I：

10.1063/1.5055767

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 model for describing the states of a molecular system trapped in a cavity created by a fast-rotating strong magnetic field is proposed and implemented. All-particle explicitly correlated Gaussian functions with shifted centers are employed in the model to expand the wave functions of the system. Both "internal" states associated with the system's rovibrational and electronic motions and the "external" states associated with translational motion of the center of mass of the system in the cavity are calculated. The states are visualized by density plots. The model is applied to a trapped HD molecule. Published by AIP Publishing.

引用

页数：11

共 50 条

[1] QUANTUM-MECHANICAL AND COMPUTATIONAL ASPECTS OF THE CONJUGATED-CIRCUIT MODEL
TRINAJSTIC, N
NIKOLIC, S
KLEIN, DJ
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1991, 75 : 63 - 89
[2] Quantum-mechanical localization of an ion in a Paul trap
ElGhafar, N
Mayr, E
Savichev, V
Torma, P
Zeiler, A
Schleich, WP
JOURNAL OF MODERN OPTICS, 1997, 44 (10) : 1985 - 1998
[3] QUANTUM-MECHANICAL MODEL FOR CONFORMONS
KEMENY, G
GOKLANY, IM
JOURNAL OF THEORETICAL BIOLOGY, 1974, 48 (01) : 23 - 38
[4] A MODEL FOR QUANTUM-MECHANICAL MEASUREMENT
MCKNIGHT, JL
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1969, 14 (01): : 59 - &
[5] QUANTUM-MECHANICAL MODEL OF INTERFERENCE
SHALOM, A
ZAK, J
PHYSICS LETTERS A, 1973, A 43 (01) : 13 - 14
[6] A quantum-mechanical relaxation model
Skomski, R.
Kashyap, A.
Sellmyer, D. J.
JOURNAL OF APPLIED PHYSICS, 2012, 111 (07)
[7] A QUANTUM-MECHANICAL MOLECULAR MECHANICAL MODEL OF INHIBITION OF THE ENZYME PHOSPHOLIPASE-A2
WASZKOWYCZ, B
HILLIER, IH
GENSMANTEL, N
PAYLING, DW
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1991, (11): : 1819 - 1832
[8] QUANTUM-MECHANICAL ELECTRON IN A MAGNETIC FIELD
LANE, E
AMERICAN JOURNAL OF PHYSICS, 1968, 36 (12) : 1182 - &
[9] APPLICATIONS OF QUANTUM-MECHANICAL MOLECULAR-MODELS TO CHEMICAL PROBLEMS .70. QUANTUM-MECHANICAL MOLECULAR-MODELS
DEWAR, MJS
JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (11): : 2145 - 2150
[10] A QUANTUM-MECHANICAL MODEL OF HETEROGENEOUS CATALYSIS
KRESIN, VZ
LESTER, WA
CHEMICAL PHYSICS LETTERS, 1992, 197 (1-2) : 1 - 6

← 1 2 3 4 5 →