Dissociation of the fluorine molecule: CASCCSD method and other many-particle models

被引：29

作者：

Ivanov, Vladimir V.

Adamowicz, Ludwik ^{[1
]}

Lyakh, Dmitry I.

机构：

[1] VN Karazin Kharkov Natl Univ, Dept Chem, Kharkov, Ukraine

[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 14期

关键词：

coupled-cluster method; state-specific approach; multi-reference theory; bond dissociation; potential energy surface (PES);

D O I：

10.1002/qua.21113

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：

The recently developed CAS(n, ni)CCSD method is applied to describe the difficult case of the dissociation of the fluorine molecule, F-2. The results of the CASCCSD calculations are compared with the results obtained using the CR-CCSD method, the RMR-CCSD method, and other approaches. We demonstrate that among the methods compared CAS(n, m)CCSD provides the most accurate solution for the whole dissociation path in comparison with the full Cl (FCI) results. (C) 2006 Wiley Periodicals, Inc.

引用

页码：2875 / 2880

页数：6

共 26 条

[1] Alternative Multi-reference State-specific Coupled Cluster Wave Functions [J].

Adamowicz, Ludwik ;

Malrieu, Jean-Paul ;

Ivanov, Vladimir V. .

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2002, 3 (05) :522-549

[2] POTENTIAL-ENERGY CURVES AND SPECTRAL PROPERTIES FOR ELECTRONIC STATES OF F2 AND F-2+ [J].

CARTWRIGHT, DC ;

HAY, PJ .

CHEMICAL PHYSICS, 1987, 114 (03) :305-320

[3] New scheme for solving the amplitude equations in the state-specific coupled cluster theory with complete active space reference for ground and excited states [J].

Ivanov, VV ;

Adamowicz, L .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (19) :8503-8513

[4] New indices for describing the multi-configurational nature of the coupled cluster wave function [J].

Ivanov, VV ;

Lyakhy, DI ;

Adamowicz, L .

MOLECULAR PHYSICS, 2005, 103 (15-16) :2131-2139

[5] THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR ABINITIO RESULTS .1. THE GROUND-STATE OF F2 [J].

JANKOWSKI, K ;

BECHERER, R ;

SCHARF, P ;

SCHIFFER, H ;

AHLRICHS, R .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (03) :1413-1419

[6] Renormalized CCSD(T) and CCSD(TQ) approaches:: Dissociation of the N2 triple bond [J].

Kowalski, K ;

Piecuch, P .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (14) :5644-5652

[7] The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches [J].

Kowalski, K ;

Piecuch, P .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (01) :18-35

[8] A comparison of the renormalized and active-space coupled-cluster methods:: Potential energy curves of BH and F2 [J].

Kowalski, K ;

Piecuch, P .

CHEMICAL PHYSICS LETTERS, 2001, 344 (1-2) :165-175

[9] Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism [J].

Kowalski, K ;

Piecuch, P .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 547 :191-208

[10] ACCURATE ABINITIO CALCULATIONS FOR THE GROUND-STATES OF N-2, O-2 AND F2 [J].

LANGHOFF, SR ;

BAUSCHLICHER, CW ;

TAYLOR, PR .

CHEMICAL PHYSICS LETTERS, 1987, 135 (06) :543-548

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