Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SH•••Kr complex

被引：13

作者：

Nemukhin, AV ^{[1
]}

Grigorenko, BL ^{[1
]}

Granovsky, AA ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119899, Russia

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 301卷 / 3-4期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1016/S0009-2614(99)00031-7

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：

Potential curves of the SH, KrH and KrS molecules needed for the diatomics-in-molecules (DIM) treatment of the ground and excited states of the SH(X,A)... Kr complex have been computed at the SOCI/CASSCF level. The ionic and ion-pair states of these diatomic fragments which play an essential role in the DIM model of intermolecular interactions have been considered as well. The new results for the ion-pair states of SH are compared to the corresponding data for OH. The curves for KrS and XeS [M. Yamanishi, K. Hirao, K. Yamashita, J. Chem. Phys. 108 (1998) 1514] are discussed. The main features of the empirical potential surfaces of the SH Kr complex are reproduced by the DIM technique. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：287 / 296

页数：10

共 30 条

[1] CHARACTERIZATION OF THE EXCITED ELECTRONIC STATES OF THE SH RADICAL BY ABINITIO METHODS [J].

BRUNA, PJ ;

HIRSCH, G .

MOLECULAR PHYSICS, 1987, 61 (06) :1359-1380

[2] High resolution electronic spectroscopy of the R center dot SH complexes (R=Ne, Ar, Kr) [J].

Carter, CC ;

Miller, TA .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (09) :3447-3459

[3] ABINITIO CALCULATION OF HIGHER-ORDER CORRECTIONS TO LAMBDA- DOUBLING AND SPIN SPLITTING IN DIATOMIC-MOLECULES [J].

COOPER, DL ;

VESETH, L .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3961-3964

[4] CALCULATED LONG-RANGE INTERACTIONS AND LOW-ENERGY SCATTERING IN HE+H, NE+H, AR+H, KR+H, AND XE+H [J].

DAS, G ;

WAGNER, AF ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (11) :4917-4929

[5] Many-body potentials and dynamics based on diatomics-in-molecules: Vibrational frequency shifts in ArnHF (n=1-12,62) clusters [J].

Grigorenko, BL ;

Nemukhin, AV ;

Apkarian, VA .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (14) :5510-5516

[6] Hydrogen bonding described through diatomics-in-ionic-systems: The HF dimer [J].

Grigorenko, BL ;

Nemukhin, AV ;

Apkarian, VA .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (11) :4413-4425

[7] Modelling trapping sites of (HF)(2) in argon clusters [J].

Grigorenko, BL ;

Nemukhin, AV .

CHEMICAL PHYSICS LETTERS, 1997, 270 (1-2) :103-107

[8] Towards quantitative diatomics-in-molecules model for the water molecule [J].

Grigorenko, BL ;

Nemukhin, AV ;

Apkarian, VA .

CHEMICAL PHYSICS, 1998, 232 (03) :321-328

[9] MD-DIM simulations of the 3Πg(ion-pair)→3Πu(valence) red-shifted transitions of Cl2 in neon matrices [J].

Grigorenko, BL ;

Nemukhin, AV ;

Ozhegova, NV .

CHEMICAL PHYSICS LETTERS, 1998, 296 (1-2) :84-92

[10]

GRIGORENKO BL, IN PRESS J CHEM PHYS

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