PREDICTIONS OF ADIABATIC IONIZATION ENERGIES AND ELECTRON-AFFINITIES FOR CH3S AND CH2SH BY DENSITY FUNCTIONAL METHOD

被引：17

作者：

CHONG, DP

NG, CY

机构：

[1] UNIV BRITISH COLUMBIA, DEPT CHEM, VANCOUVER V6T 1Z1, BC, CANADA

[2] IOWA STATE UNIV SCI & TECHNOL, DEPT CHEM, AMES, IA 50011 USA

[3] US DOE, AMES LAB, AMES, IA 50011 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 01期

关键词：

D O I：

10.1063/1.464624

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：

引用

页码：759 / 760

页数：2

共 34 条

[1] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].

ALMLOF, J ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077

[2] A GAUSSIAN-2 ABINITIO STUDY OF CH2SH, CH2S-, CH3S-, CH2SH-, CH3SH-, CH3+, AND CH3SH+ [J].

CHIU, SW ;

LI, WK ;

TZENG, WB ;

NG, CY .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (09) :6557-6568

[3]

CHONG DP, 1992, CHINESE J PHYS, V30, P115

[4] ELECTRIC-DIPOLE MOMENT DERIVATIVES FOR PH3, PD3, CH3F, CD3F, CH3CL, AND CD3CL COMPUTED BY THE DENSITY FUNCTIONAL METHOD [J].

CHONG, DP ;

PAPOUSEK, D .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1992, 155 (01) :167-176

[5] ELECTRIC-DIPOLE MOMENT DERIVATIVES FOR METHANE COMPUTED BY A DENSITY FUNCTIONAL METHOD [J].

CHONG, DP ;

PAPOUSEK, D .

CHEMICAL PHYSICS LETTERS, 1992, 193 (05) :399-401

[6]

CHONG DP, IN PRESS J CHEM PHYS

[7]

CHONG DP, IN PRESS J CHIN CHEM

[8] ENERGIES OF CH2OH, CH3O, AND RELATED-COMPOUNDS [J].

CURTISS, LA ;

KOCK, LD ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (06) :4040-4043

[9] GAUSSIAN-1 THEORY OF MOLECULAR-ENERGIES FOR 2ND-ROW COMPOUNDS [J].

CURTISS, LA ;

JONES, C ;

TRUCKS, GW ;

RAGHAVACHARI, K ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (04) :2537-2545

[10] GAUSSIAN-2 THEORY FOR MOLECULAR-ENERGIES OF 1ST-ROW AND 2ND-ROW COMPOUNDS [J].

CURTISS, LA ;

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7221-7230

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