AN AB-INITIO STUDY ON THE EQUILIBRIUM STRUCTURE AND TORSIONAL POTENTIAL-ENERGY FUNCTION OF HYDROGEN-PEROXIDE

被引：82

作者：

KOPUT, J ^{[1
]}

机构：

[1] UNIV GIESSEN,INST PHYS CHEM,D-35392 GIESSEN,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 236卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)00246-Z

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 molecular parameters of hydrogen peroxide, H2O2 have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T), and basis sets of double- to quadruple-zeta quality. With the largest basis set employed, cc-pVQZ, the equilibrium parameters are determined to be: r(OO)= 1.4525 Angstrom, r(OH) = 0.9627 Angstrom, angle(OOH) = 99.91 degrees, angle(HOOH) = 122.460 degrees, V-trans = 377 cm(-1) and V-cis = 2545 cm(-1).

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页码：516 / 520

页数：5

相关论文

共 17 条

[1] TORSION VIBRATION INTERACTIONS IN HYDROGEN-PEROXIDE .2. NATURAL BOND ORBITAL ANALYSIS [J].

CARPENTER, JE ;

WEINHOLD, F .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (15) :4306-4313

[2] TORSION VIBRATION INTERACTIONS IN OVERTONE EXCITED-STATES OF HYDROGEN-PEROXIDE [J].

CARPENTER, JE ;

WEINHOLD, F .

JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (24) :6405-6408

[3] TORSION VIBRATION INTERACTIONS IN HYDROGEN-PEROXIDE .1. CALCULATION OF THE TRANS-BARRIER FOR OH OVERTONE EXCITATIONS UP TO V = 8 [J].

CARPENTER, JE ;

WEINHOLD, F .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (15) :4295-4306

[4]

CIZEK J, 1966, J CHEM PHYS, V45, P4256

[5] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[6] THE FAR INFRARED-SPECTRUM OF H2O2 - 1ST OBSERVATION OF THE STAGGERING OF THE LEVELS AND DETERMINATION OF THE CIS BARRIER [J].

FLAUD, JM ;

CAMYPEYRET, C ;

JOHNS, JWC ;

CARLI, B .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (03) :1504-1510

[7] A COMPARISON OF THE EFFICIENCY AND ACCURACY OF THE QUADRATIC CONFIGURATION-INTERACTION (QCISD), COUPLED CLUSTER (CCSD), AND BRUECKNER COUPLED CLUSTER (BCCD) METHODS [J].

HAMPEL, C ;

PETERSON, KA ;

WERNER, HJ .

CHEMICAL PHYSICS LETTERS, 1992, 190 (1-2) :1-12

[8] THEORETICAL-STUDIES OF THE HYDROGEN-PEROXIDE POTENTIAL SURFACE .1. AN ABINITIO ANHARMONIC-FORCE FIELD [J].

HARDING, LB .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (24) :8004-8013

[9]

HARDING LB, 1991, J PHYS CHEM-US, V95, P8853

[10]

Khachkuruzov G. A., 1974, Optics and Spectroscopy, V36, P172