ABINITIO MO CALCULATION OF FORCE-CONSTANTS AND DIPOLE DERIVATIVES FOR THE FORMAMIDE DIMER - AN ESTIMATION OF HYDROGEN-BOND FORCE-CONSTANTS

被引：28

作者：

WOJCIK, MJ ^{[1
]}

HIRAKAWA, AY ^{[1
]}

TSUBOI, M ^{[1
]}

KATO, S ^{[1
]}

MOROKUMA, K ^{[1
]}

机构：

[1] INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1983年 / 100卷 / 06期

关键词：

D O I：

10.1016/0009-2614(83)87421-1

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：523 / 528

页数：6

共 8 条

[1] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[2] VIBRATIONAL-SPECTRA OF CRYSTALLINE FORMAMIDE [J].

ITOH, K ;

SHIMANOUCHI, T .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1972, 42 (01) :86-+

[3] EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS [J].

KOMORNICKI, A ;

ISHIDA, K ;

MOROKUMA, K ;

DITCHFIELD, R ;

CONRAD, M .

CHEMICAL PHYSICS LETTERS, 1977, 45 (03) :595-602

[4] THE CRYSTAL STRUCTURE OF FORMAMIDE [J].

LADELL, J ;

POST, B .

ACTA CRYSTALLOGRAPHICA, 1954, 7 (8-9) :559-564

[5]

MOROKUMA K, UNPUB

[6]

PULAY P, 1977, APPLICATIONS ELECTRO, pCH4

[7]

SHIMANOUCHI T, 1968, COMPUTER PROGRAMS NO

[8] ABINITIO MO CALCULATION OF FORCE-CONSTANTS AND DIPOLE DERIVATIVES FOR FORMAMIDE [J].

SUGAWARA, Y ;

HAMADA, Y ;

HIRAKAWA, AY ;

TSUBOI, M ;

KATO, S ;

MOROKUMA, K .

CHEMICAL PHYSICS, 1980, 50 (01) :105-111

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