APPROXIMATE SPIN PROJECTION OF 3-COMPONENT UHF WAVEFUNCTIONS - STATES OF PENTACHLOROCYCLOPENTADIENYL CATION AND CROCONATE DIANION, C5O52-

被引：7

作者：

PHILLIPS, DH

SCHUG, JC

机构：

[1] NASA,LANGLEY RES CTR,HAMPTON,VA 23665

[2] VIRGINIA POLYTECH INST & STATE UNIV,CHEM DEPT,BLACKSBURG,VA 24061

来源：

JOURNAL OF CHEMICAL PHYSICS | 1974年 / 60卷 / 04期

关键词：

D O I：

10.1063/1.1681236

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

收藏

页码：1597 / 1602

页数：6

相关论文

共 18 条

[1] AMES AT, 1961, P ROY SOC LOND A MAT, V263, P483
[2] CALCULATIONS ON THE IONS AND LOWEST PI-TRIPLET STATES OF SOME CONJUGATED HYDROCARBONS
AMOS, AT
[J]. MOLECULAR PHYSICS, 1962, 5 (01) : 91 - 104
[3] AMOS AT, 1964, J CHEM PHYS, V41, P1773
[4] PENTACHLOROCYCLOPENTADIENYL CATION GROUND-STATE TRIPLET
BRESLOW, R
HILL, R
WASSERMAN, E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1964, 86 (23) : 5349 - &
[5] RESONANCE ENERGIES AND CHARGE DISTRIBUTIONS OF UNSATURATED HYDROCARBON RADICALS AND IONS
BRICKSTOCK, A
POPLE, JA
[J]. TRANSACTIONS OF THE FARADAY SOCIETY, 1954, 50 (09): : 901 - 911
[6] APPLICATION OF AB-INITIO UHF METHOD TO CALCULATION OF POTENTIAL-ENERGY SURFACES FOR SMALL FREE-RADICALS
BROWN, RD
WILLIAMS, GR
[J]. MOLECULAR PHYSICS, 1973, 25 (03) : 673 - 694
[7] UNRESTRICTED HARTREE-FOCK SOLUTIONS FOR CLOSED-SHELL MOLECULES
KOUTECKY, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) : 2443 - &
[8] MATAGA N, 1957, Z PHYS CHEM, V12, P335
[9] PROJECTED STATES OF OPEN SHELL MOLECULES - PI-ELECTRON STATES OF CYCLOPENTADIENYL CATION
PHILLIPS, DH
SCHUG, JC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (08) : 3498 - &
[10] PHILLIPS DH, 1971, INT J QUANTUM CHEM, V4, P221