An ab initio study on the equilibrium structure and torsional potential energy function of disulfane

被引：19

作者：

Koput, J ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 259卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)00714-2

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 disulfane, H2S2, have been determined in large-scale ab initio calculations using the coupled-cluster method, CCSD(T), and the basis sets of double- to quadruple-zeta quality. With the largest basis set employed, cc-pVQZ, the equilibrium parameters are determined to be r(SS) = 2.0670 Angstrom, r(SH) = 1.3430 Angstrom, angle(SSH) = 97.98 degrees, angle(HSSH) = 90.66 degrees, V-trans = 1958 cm(-1), and V-cis = 2714 cm(-1).

引用

页码：146 / 150

页数：5

共 35 条

[1] SPECTRA OF DEUTERATED DISULFANE AND SPECTROSCOPIC DETERMINATION OF ITS MOLECULAR-STRUCTURE [J].

BEHREND, J ;

MITTLER, P ;

WINNEWISSER, G ;

YAMADA, KMT .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1991, 150 (01) :99-119

[2] COMPLETE ROTATIONAL ANALYSIS OF THE GROUND-STATE OF HSSH [J].

BEHREND, J ;

MITTLER, P ;

WINNEWISSER, G ;

YAMADA, KMT ;

WINNEWISSER, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1990, 141 (02) :265-280

[3]

BENASSI R, 1994, TETRAHEDRON, V50, P12459

[4] THEORETICAL INVESTIGATION OF THE RELATIVE STABILITIES OF XSSX AND X(2)SS ISOMERS (X=F, CL, H, AND CH3) [J].

BICKELHAUPT, FM ;

SOLA, M ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (04) :465-477

[5]

BIRNER P, 1991, THEOCHEM-J MOL STRUC, V72, P223, DOI 10.1016/0166-1280(91)85004-Q

[6] AB-INITIO ELECTRON-DENSITY DISTRIBUTIONS IN MOLECULES CONTAINING SULFUR SULFUR BONDS [J].

BROWN, AS ;

SMITH, VH .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (03) :1837-1843

[7]

CARDENASJIRON GI, 1990, J MOL STRUC-THEOCHEM, V69, P279, DOI 10.1016/0166-1280(90)80053-Q

[8]

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

[9] 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

[10] THEORETICAL INVESTIGATION OF THE RELATIVE STABILITIES OF SINGLET AND TRIPLET DISULFIDES [J].

FERRIS, KF ;

FRANZ, JA ;

SOSA, CP ;

BARTLETT, RJ .

CHEMICAL PHYSICS LETTERS, 1991, 185 (3-4) :251-255

← 1 2 3 4 →