Semi-classical versus exact eigenvalues of He-benzene using cross-correlation filter-diagonalization

被引：6

作者：

Anderson, SM ^{[1
]}

Ka, J ^{[1
]}

Felker, PM ^{[1
]}

Neuhuaser, D ^{[1
]}

机构：

[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 328卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(00)00934-9

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：

We determine semi-classically the eigenvalues of a He-benzene model where the benzene is held fixed in space (and non-rotating). The results are analyzed with an efficient approach toward extracting the eigenvalues from a short-time (set) of correlation functions: cross-correlation filter-diagonalization. The use of this analysis tool allows quite accurate determination of the eigenvalues, when compared to exact eigenvalues. One of the reasons that the eigenvalues are so accurate is that the cross-correlation filter-diagonalization approach allows the use of very short times, for which semiclassical is very accurate. (C) 2000 Elsevier Science B.V.

引用

页码：516 / 521

页数：6

共 34 条

[1] Very large amplitude intermolecular vibrations and wave function delocalization in 2,3-dimethylnaphthalene center dot He van der Waals complex [J].

Bach, A ;

Leutwyler, S ;

Sabo, D ;

Bacic, Z .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (21) :8781-8793

[2] Six-dimensional quantum treatment of the vibrations of diatomic adsorbates on solid surfaces: CO on Cu(100) [J].

Bahel, A ;

Bacic, Z .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (24) :11164-11176

[3] Extracting accurate bound-state spectra from approximate wave packet propagation using the filter-diagonalization method [J].

Beck, MH ;

Meyer, HD .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (10) :3730-3741

[4] THE CALCULATION OF EXCITED-STATES WITH QUANTUM MONTE-CARLO .2. VIBRATIONAL EXCITED-STATES [J].

BERNU, B ;

CEPERLEY, DM ;

LESTER, WA .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (01) :552-561

[5] Structure and spectra of three-dimensional (H2O)n clusters, n = 8, 9, 10 [J].

Buck, U ;

Ettischer, I ;

Melzer, M ;

Buch, V ;

Sadlej, J .

PHYSICAL REVIEW LETTERS, 1998, 80 (12) :2578-2581

[6] Variational calculations of rotational-vibrational energies of CH4 and isotopomers using an adjusted ab initio potential [J].

Carter, S ;

Bowman, JM .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (11) :2355-2361

[7] Six-dimensional quantum calculation of the intermolecular bound states for water dimer [J].

Chen, H ;

Liu, S ;

Light, JC .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (01) :168-176

[8] A low-storage filter-diagonalization method to calculate expectation values of operators non-commutative with the Hamiltonian: Vibrational assignment of HOC1 [J].

Chen, RQ ;

Guo, H .

CHEMICAL PHYSICS LETTERS, 1999, 308 (1-2) :123-130

[9] Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion [J].

Clary, DC ;

Benoit, DM .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (23) :10559-10565

[10] An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains [J].

Drukker, K ;

Hammes-Schiffer, S .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (02) :363-374

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