AN AB-INITIO STUDY OF HCUCO

被引：7
|
作者：
BAUSCHLICHER, CW
机构：
[1] NASA Ames Research Center, Moffett Field
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 229卷 / 06期
关键词：
D O I：
10.1016/0009-2614(94)01088-9
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：
HCuCO is studied using a large Gaussian basis set at the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples (CCSD(T)). In contrast with CuCO, HCuCO is linear. The Cu-CO bond in HCuCO is significantly stronger than in CuCO. These differences between HCuCO and CuCO are discussed in terms of the Cu-H bond polarizing the Cu 4s electron away from the CO.
引用
收藏
页码：577 / 580
页数：4
相关论文
共 50 条
  • [1] AN AB-INITIO STUDY OF ANTICONVULSANTS
    YADAV, A
    YADAV, VK
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 121 : 245 - 251
  • [2] AN AB-INITIO STUDY OF CUCO
    BAUSCHLICHER, CW
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (02): : 1215 - 1218
  • [3] AB-INITIO POLARIZABILITY STUDY OF POLYPYRROLE
    TOTO, JL
    TOTO, TT
    DEMELO, CP
    ROBINS, KA
    JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (20): : 8048 - 8052
  • [4] AB-INITIO STUDY OF MNO AND NIO
    TOWLER, MD
    ALLAN, NL
    HARRISON, NM
    SAUNDERS, VR
    MACKRODT, WC
    APRA, E
    PHYSICAL REVIEW B, 1994, 50 (08) : 5041 - 5054
  • [5] AB-INITIO STUDY OF DIMETHYL PEROXIDE
    HUANG, MB
    SUTER, HU
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 337 (02): : 173 - 178
  • [6] AN AB-INITIO STUDY OF THE HNCN RADICAL
    TAO, FM
    KLEMPERER, W
    MCCARTHY, MC
    GOTTLIEB, CA
    THADDEUS, P
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (05): : 3691 - 3694
  • [7] AN AB-INITIO MO STUDY OF BUTALENE
    OHTA, K
    SHIMA, T
    CHEMICAL PHYSICS LETTERS, 1994, 217 (1-2) : 7 - 10
  • [8] AB-INITIO STUDY ON THE STABILITY OF DIAMINOCARBENES
    HEINEMANN, C
    THIEL, W
    CHEMICAL PHYSICS LETTERS, 1994, 217 (1-2) : 11 - 16
  • [9] AB-INITIO STUDY OF CYCLIC HEXAHALOTRIPHOSPHAZENES
    BREZA, M
    BISKUPIC, S
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 115 (03): : 305 - 308
  • [10] Ab-initio study of silicon nanowires
    Karazhanov, Smagul
    Marstein, Erik
    Holt, Arve
    PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 9, NO 6, 2012, 9 (06): : 1499 - 1500
12345