The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach

被引：66

作者：

Poulsen, TD

Kongsted, J

Osted, A

Ogilby, PR

Mikkelsen, KV ^{[1
]}

机构：

[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark

[2] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 06期

关键词：

D O I：

10.1063/1.1374559

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 present theory and implementation for a new approach for studying solvent effects: the multiconfigurational self-consistent-field/molecular mechanics method. With this method it is possible to describe ground, excited, and ionized states of molecules in solution. The approach is tested by investigating the effect of solvent on H2O in aqueous solution. For the calculated energies we find that polarization effects are significant. (C) 2001 American Institute of Physics.

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页码：2393 / 2400

页数：8

相关论文

共 61 条

[1] A SELF-CONSISTENT REACTION FIELD APPROACH TO LIQUID PHOTOIONIZATION [J].

AGREN, H ;

LLANOS, CM ;

MIKKELSEN, KV .

CHEMICAL PHYSICS, 1987, 115 (01) :43-55

[2] A MOLECULAR-DYNAMICS STUDY OF POLARIZABLE WATER [J].

AHLSTROM, P ;

WALLQVIST, A ;

ENGSTROM, S ;

JONSSON, B .

MOLECULAR PHYSICS, 1989, 68 (03) :563-581

[3]

ANGYAN JG, 1995, CHEM PHYS LETT, V241, P51, DOI 10.1016/0009-2614(95)00602-Z

[4] FREE-ENERGY OF A CHARGE-DISTRIBUTION IN CONCENTRIC DIELECTRIC CONTINUA [J].

BEVERIDGE, DL ;

SCHNUELLE, GW .

JOURNAL OF PHYSICAL CHEMISTRY, 1975, 79 (23) :2562-2566

[5] DYNAMICAL MODEL FOR S(N)2 REACTIONS IN SOLUTION - THE CL-+CH3CL-]CLCH3+CL- REACTION [J].

BILLING, GD ;

MIKKELSEN, KV .

CHEMICAL PHYSICS, 1994, 182 (2-3) :249-262

[6] DYNAMIC THEORY OF PROTON TUNNELING TRANSFER RATES IN SOLUTION - GENERAL FORMULATION [J].

BORGIS, D ;

HYNES, JT .

CHEMICAL PHYSICS, 1993, 170 (03) :315-346

[7] MOLECULAR-DYNAMICS SIMULATION FOR A MODEL NONADIABATIC PROTON-TRANSFER REACTION IN SOLUTION [J].

BORGIS, D ;

HYNES, JT .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (05) :3619-3628

[8] A DYNAMICAL THEORY OF NONADIABATIC PROTON AND HYDROGEN-ATOM TRANSFER-REACTION RATES IN SOLUTION [J].

BORGIS, DC ;

LEE, SY ;

HYNES, JT .

CHEMICAL PHYSICS LETTERS, 1989, 162 (1-2) :19-26

[9] Analytical Hartree-Fock calculation of the dynamical polarizabilities alpha, beta, and gamma of molecules in solution [J].

Cammi, R ;

Cossi, M ;

Mennucci, B ;

Tomasi, J .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (23) :10556-10564

[10] Analytical derivatives for molecular solutes .3. Hartree-Fock static polarizability and hyperpolarizabilities in the polarizable continuum model [J].

Cammi, R ;

Cossi, M ;

Tomasi, J .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12) :4611-4620

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